GENERAL INFO

Title: 000009090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -1069.52216459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3835 -0.5605 0.7667 1.0242

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7102 -74.5383 -71.0786 3.7509 -1.1917 -1.2174

JOB |

Energies

Energy Value Units
SCF Done: -1069.52216720 Eh
Zero-point correction 0.175658 Eh
Thermal correction to Energy 0.185175 Eh
Thermal correction to Enthalpy 0.186119 Eh
Thermal correction to Gibbs Free Energy 0.140025 Eh
Sum of electronic and zero-point Energies -1069.346509 Eh
Sum of electronic and thermal Energies -1069.336993 Eh
Sum of electronic and thermal Enthalpies -1069.336048 Eh
Sum of electronic and thermal Free Energies -1069.382142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3619 0.5324 0.7964 1.0240

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3073 -74.1623 -70.7303 4.4032 1.1476 1.1135

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