GENERAL INFO

Title: 000077893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1221.71637994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -0.0013 0.0677 0.0677

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1067 -89.6086 -87.5896 -3.6349 -0.0201 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1221.71638465 Eh
Zero-point correction 0.194151 Eh
Thermal correction to Energy 0.207790 Eh
Thermal correction to Enthalpy 0.208735 Eh
Thermal correction to Gibbs Free Energy 0.151758 Eh
Sum of electronic and zero-point Energies -1221.522234 Eh
Sum of electronic and thermal Energies -1221.508594 Eh
Sum of electronic and thermal Enthalpies -1221.507650 Eh
Sum of electronic and thermal Free Energies -1221.564627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 0.0677 0.0012 0.0677

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0009 -87.6051 -89.7138 0.0091 3.4782 0.0003

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