GENERAL INFO

Title: 000007108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 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: -914.715333903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -2.2893 0.0009 2.2893

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7246 -76.8510 -96.7311 0.0001 0.0001 0.0053

JOB |

Energies

Energy Value Units
SCF Done: -914.715333903 Eh
Zero-point correction 0.174630 Eh
Thermal correction to Energy 0.184461 Eh
Thermal correction to Enthalpy 0.185406 Eh
Thermal correction to Gibbs Free Energy 0.139466 Eh
Sum of electronic and zero-point Energies -914.540704 Eh
Sum of electronic and thermal Energies -914.530873 Eh
Sum of electronic and thermal Enthalpies -914.529928 Eh
Sum of electronic and thermal Free Energies -914.575868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 2.2893 0.0009 2.2893

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7246 -76.1944 -96.7311 0.0001 -0.0001 -0.0051

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