GENERAL INFO

Title: 000022490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -761.652885644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5589 0.9525 0.0001 3.6842

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.7311 -45.4626 -66.8597 2.6642 0.0003 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -761.652893508 Eh
Zero-point correction 0.141034 Eh
Thermal correction to Energy 0.149306 Eh
Thermal correction to Enthalpy 0.150251 Eh
Thermal correction to Gibbs Free Energy 0.107902 Eh
Sum of electronic and zero-point Energies -761.511859 Eh
Sum of electronic and thermal Energies -761.503587 Eh
Sum of electronic and thermal Enthalpies -761.502643 Eh
Sum of electronic and thermal Free Energies -761.544992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4877 2.0992 0.0000 3.2551

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6404 -44.1734 -66.8601 4.3140 0.0002 0.0000

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