GENERAL INFO

Title: 000240147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6OS
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: -705.025783801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7877 -0.5419 0.0010 0.9561

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6743 -44.9541 -59.4696 -10.3573 -0.0031 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -705.025781127 Eh
Zero-point correction 0.100256 Eh
Thermal correction to Energy 0.107971 Eh
Thermal correction to Enthalpy 0.108915 Eh
Thermal correction to Gibbs Free Energy 0.067902 Eh
Sum of electronic and zero-point Energies -704.925526 Eh
Sum of electronic and thermal Energies -704.917810 Eh
Sum of electronic and thermal Enthalpies -704.916866 Eh
Sum of electronic and thermal Free Energies -704.957879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7976 -0.5273 0.0010 0.9562

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6534 -45.3460 -59.4696 -10.7149 -0.0026 0.0004

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