GENERAL INFO

Title: 000139090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: -1259.80512706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8575 -86.1731 -104.1142 16.1609 2.5629 2.8033

JOB |

Energies

Energy Value Units
SCF Done: -1259.80514551 Eh
Zero-point correction 0.201458 Eh
Thermal correction to Energy 0.215277 Eh
Thermal correction to Enthalpy 0.216221 Eh
Thermal correction to Gibbs Free Energy 0.159883 Eh
Sum of electronic and zero-point Energies -1259.603687 Eh
Sum of electronic and thermal Energies -1259.589869 Eh
Sum of electronic and thermal Enthalpies -1259.588925 Eh
Sum of electronic and thermal Free Energies -1259.645263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0001 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1786 -85.4220 -104.5475 -16.3281 -0.0183 -0.0066

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