GENERAL INFO

Title: 000151064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -762.485495270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9423 2.6496 0.3952 3.3089

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8813 -61.3540 -71.3648 -4.2629 -0.5817 -0.4823

JOB |

Energies

Energy Value Units
SCF Done: -762.485494901 Eh
Zero-point correction 0.151842 Eh
Thermal correction to Energy 0.160400 Eh
Thermal correction to Enthalpy 0.161344 Eh
Thermal correction to Gibbs Free Energy 0.118153 Eh
Sum of electronic and zero-point Energies -762.333653 Eh
Sum of electronic and thermal Energies -762.325095 Eh
Sum of electronic and thermal Enthalpies -762.324151 Eh
Sum of electronic and thermal Free Energies -762.367342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6753 2.8298 0.3672 3.3090

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5918 -59.7466 -71.2882 -4.2566 -0.7850 -0.4171

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