GENERAL INFO

Title: 000006920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 O 1 S 1
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: -705.025077303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5375 3.5036 -0.0007 4.3260

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4209 -53.3335 -56.3954 -7.0730 0.0013 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -705.025052985 Eh
Zero-point correction 0.101740 Eh
Thermal correction to Energy 0.109576 Eh
Thermal correction to Enthalpy 0.110520 Eh
Thermal correction to Gibbs Free Energy 0.068665 Eh
Sum of electronic and zero-point Energies -704.923313 Eh
Sum of electronic and thermal Energies -704.915477 Eh
Sum of electronic and thermal Enthalpies -704.914533 Eh
Sum of electronic and thermal Free Energies -704.956388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0311 3.8195 0.0007 4.3260

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8465 -53.9771 -56.3952 6.3601 0.0013 -0.0003

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