GENERAL INFO

Title: 000136081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 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: -705.986157354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4388 0.0000 0.0000 0.4388

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4160 -50.3355 -65.1979 -0.0001 -0.0003 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -705.986157351 Eh
Zero-point correction 0.111582 Eh
Thermal correction to Energy 0.118271 Eh
Thermal correction to Enthalpy 0.119215 Eh
Thermal correction to Gibbs Free Energy 0.080383 Eh
Sum of electronic and zero-point Energies -705.874576 Eh
Sum of electronic and thermal Energies -705.867886 Eh
Sum of electronic and thermal Enthalpies -705.866942 Eh
Sum of electronic and thermal Free Energies -705.905774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4388 0.0000 0.0000 0.4388

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1151 -50.3355 -65.1979 0.0000 -0.0003 0.0002

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