GENERAL INFO

Title: 000139089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71552
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: -1259.80045501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -1.0466 0.0000 1.0466

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3513 -89.8849 -102.1723 -0.0002 10.0093 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1259.80047222 Eh
Zero-point correction 0.201306 Eh
Thermal correction to Energy 0.215331 Eh
Thermal correction to Enthalpy 0.216275 Eh
Thermal correction to Gibbs Free Energy 0.159824 Eh
Sum of electronic and zero-point Energies -1259.599166 Eh
Sum of electronic and thermal Energies -1259.585142 Eh
Sum of electronic and thermal Enthalpies -1259.584197 Eh
Sum of electronic and thermal Free Energies -1259.640648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 1.0467 0.0001 1.0467

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9361 -89.3258 -101.5867 0.0006 -10.3605 0.0000

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