GENERAL INFO

Title: 000068151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 O 6 S 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1324.96663240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1687 6.1629 0.5680 6.5580

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8787 -67.1358 -81.3704 6.9018 2.5385 0.9951

JOB |

Energies

Energy Value Units
SCF Done: -1324.96663283 Eh
Zero-point correction 0.074862 Eh
Thermal correction to Energy 0.086275 Eh
Thermal correction to Enthalpy 0.087220 Eh
Thermal correction to Gibbs Free Energy 0.037566 Eh
Sum of electronic and zero-point Energies -1324.891771 Eh
Sum of electronic and thermal Energies -1324.880357 Eh
Sum of electronic and thermal Enthalpies -1324.879413 Eh
Sum of electronic and thermal Free Energies -1324.929067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2989 6.1092 -0.6326 6.5580

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6261 -66.6811 -81.3252 -7.3437 2.6013 -1.1310

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