l716.thermochemistry

Gaussian log

l716.thermochemistry.temperature
l716.thermochemistry.mass
l716.thermochemistry.moi
l716.thermochemistry.top
l716.thermochemistry.rotsymnum
l716.thermochemistry.rottemp
l716.thermochemistry.rotconsts
l716.thermochemistry.zpe
l716.thermochemistry.vibtemp

Table 303. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Partial implementation


Table attributesTable. Template attributes

AttributeValue
source Gaussian log
idl716.thermochemistry
nameThermochemistry
repeat*
pattern\s*\-+\s*$\s*\-\s*Thermochemistry\s*\-\s*$\s*\-+\s*
endPattern\s*
endOffset1
xml:basel716/thermochemistry/l716.thermochemistry.xml


Input. 

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom  1 has atomic number  6 and mass  12.00000
 Atom  2 has atomic number  1 and mass   1.00783
 Atom  3 has atomic number  1 and mass   1.00783
 Atom  4 has atomic number  1 and mass   1.00783
 Atom  5 has atomic number  1 and mass   1.00783
 Molecular mass:    16.03130 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     EIGENVALUES --    11.47105  11.47105  11.47105
           X            0.00000   0.00000   1.00000
           Y            0.00000   1.00000   0.00000
           Z            1.00000   0.00000   0.00000
 This molecule is a spherical top.
 Rotational symmetry number 12.
 Rotational temperatures (Kelvin)      7.55064     7.55064     7.55064
 Rotational constants (GHZ):         157.33005   157.33005   157.33005
 Zero-point vibrational energy     118752.0 (Joules/Mol)
                                   28.38241 (Kcal/Mol)
 Vibrational temperatures:   1976.16  1976.16  1976.16  2293.35  2293.35
          (Kelvin)           4393.44  4552.17  4552.17  4552.17
 
  

Output text. 

<comment class="example.output" id="l716.thermochemistry">
    <module cmlx:templateRef="l716.thermochemistry">
      <scalar dataType="xsd:double" dictRef="cc:temp">298.15</scalar>
      <scalar dataType="xsd:double" dictRef="cc:press">1.0</scalar>
      <list cmlx:lineCount="5" cmlx:templateRef="mass">
        <array dataType="xsd:integer" dictRef="cc:serial" size="5">1 2 3 4 5</array>
        <array dataType="xsd:integer" dictRef="x:elementType" size="5">6 1 1 1 1</array>
        <array dataType="xsd:double" dictRef="cc:atomicmass" size="5">12.0 1.00783 1.00783 1.00783 1.00783</array>
      </list>
      <scalar dataType="xsd:double" dictRef="cc:molmass" cmlx:templateRef="molmass">16.0313</scalar>
      <matrix rows="3" columns="3" dataType="xsd:double" dictRef="cc:moi.eigenvectors">0.0 0.0 1.0 0.0 1.0 0.0 1.0 0.0 0.0</matrix>
      <array dataType="xsd:double" size="3" dictRef="cc:moi" cmlx:templateRef="eigen">11.47105 11.47105 11.47105</array>
      <scalar dataType="xsd:string" dictRef="g:top">spherical</scalar>
      <scalar dataType="xsd:integer" dictRef="cc:symmnumber">12</scalar>
      <array dataType="xsd:double" size="3" dictRef="cc:rottemp" cmlx:templateRef="rottemp">7.55064 7.55064 7.55064</array>
      <array dataType="xsd:double" size="3" dictRef="cc:rotconst" cmlx:templateRef="rotconst">157.33005 157.33005 157.33005</array>
      <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">118752.0</scalar>
      <array dataType="xsd:double" size="9" dictRef="cc:vibtemp">1976.16 1976.16 1976.16 2293.35 2293.35 4393.44 4552.17 4552.17 4552.17</array>
    </module>
  </comment>