GENERAL INFO

Title: 000288500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8O2S2
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: -1407.70109333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0031 1.8538 1.8256 2.6018

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4232 -93.0056 -117.2121 0.0171 -0.0075 6.6506

JOB |

Energies

Energy Value Units
SCF Done: -1407.70109688 Eh
Zero-point correction 0.164839 Eh
Thermal correction to Energy 0.178108 Eh
Thermal correction to Enthalpy 0.179053 Eh
Thermal correction to Gibbs Free Energy 0.123995 Eh
Sum of electronic and zero-point Energies -1407.536258 Eh
Sum of electronic and thermal Energies -1407.522988 Eh
Sum of electronic and thermal Enthalpies -1407.522044 Eh
Sum of electronic and thermal Free Energies -1407.577102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0066 1.8690 -1.8100 2.6018

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4229 -92.0643 -117.1826 -0.0192 -0.0037 -6.9212

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