GENERAL INFO

Title: 000074510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: -763.684285949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8353 -1.6538 1.5433 2.9129

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5076 -59.7966 -71.9117 5.4690 3.2652 4.2836

JOB |

Energies

Energy Value Units
SCF Done: -763.684289156 Eh
Zero-point correction 0.171057 Eh
Thermal correction to Energy 0.182058 Eh
Thermal correction to Enthalpy 0.183002 Eh
Thermal correction to Gibbs Free Energy 0.132594 Eh
Sum of electronic and zero-point Energies -763.513232 Eh
Sum of electronic and thermal Energies -763.502231 Eh
Sum of electronic and thermal Enthalpies -763.501287 Eh
Sum of electronic and thermal Free Energies -763.551696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9640 -0.8362 1.9818 2.9128

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5461 -59.8261 -73.0243 5.6224 0.9709 -0.4141

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