GENERAL INFO

Title: 000007221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4613
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: -706.003996814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2839 0.8487 0.0000 0.8950

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0676 -53.4404 -65.1921 -2.8228 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -706.003985113 Eh
Zero-point correction 0.112090 Eh
Thermal correction to Energy 0.118741 Eh
Thermal correction to Enthalpy 0.119685 Eh
Thermal correction to Gibbs Free Energy 0.080904 Eh
Sum of electronic and zero-point Energies -705.891895 Eh
Sum of electronic and thermal Energies -705.885244 Eh
Sum of electronic and thermal Enthalpies -705.884300 Eh
Sum of electronic and thermal Free Energies -705.923081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4111 0.7955 0.0000 0.8955

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7728 -52.3080 -65.1917 -2.7920 0.0000 0.0000

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