GENERAL INFO

Title: 000143128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 O 2 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: -1178.11953505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -4.0022 0.0003 4.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4322 -85.6398 -72.2314 0.0055 -1.5822 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1178.11952394 Eh
Zero-point correction 0.104789 Eh
Thermal correction to Energy 0.116972 Eh
Thermal correction to Enthalpy 0.117916 Eh
Thermal correction to Gibbs Free Energy 0.062916 Eh
Sum of electronic and zero-point Energies -1178.014735 Eh
Sum of electronic and thermal Energies -1178.002552 Eh
Sum of electronic and thermal Enthalpies -1178.001608 Eh
Sum of electronic and thermal Free Energies -1178.056608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.0021 0.0000 4.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2851 -88.4610 -72.3785 0.0000 -0.0035 0.0000

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