GENERAL INFO

Title: 000139093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -819.170526107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0722 0.0000 0.0001 5.0722

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1501 -56.7694 -74.6412 -0.0001 0.0000 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -819.170526107 Eh
Zero-point correction 0.121147 Eh
Thermal correction to Energy 0.129720 Eh
Thermal correction to Enthalpy 0.130664 Eh
Thermal correction to Gibbs Free Energy 0.087054 Eh
Sum of electronic and zero-point Energies -819.049379 Eh
Sum of electronic and thermal Energies -819.040806 Eh
Sum of electronic and thermal Enthalpies -819.039862 Eh
Sum of electronic and thermal Free Energies -819.083472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0722 0.0000 -0.0001 5.0722

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5394 -56.7694 -74.6412 0.0000 0.0002 0.0002

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