GENERAL INFO

Title: 000269763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11NS
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: -763.665190551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4255 0.9120 -1.6771 2.3825

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2717 -59.8196 -69.6004 3.7886 -1.0799 1.8688

JOB |

Energies

Energy Value Units
SCF Done: -763.665232572 Eh
Zero-point correction 0.169770 Eh
Thermal correction to Energy 0.180053 Eh
Thermal correction to Enthalpy 0.180997 Eh
Thermal correction to Gibbs Free Energy 0.131714 Eh
Sum of electronic and zero-point Energies -763.495463 Eh
Sum of electronic and thermal Energies -763.485179 Eh
Sum of electronic and thermal Enthalpies -763.484235 Eh
Sum of electronic and thermal Free Energies -763.533518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3274 -1.1427 1.6151 2.3825

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1161 -60.3504 -68.7437 -2.8678 -1.5135 2.7949

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