GENERAL INFO

Title: 000239031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N2O2S
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: -969.106761395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8677 -0.0001 -2.7309 7.3907

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9868 -80.5163 -90.5799 -0.0021 -12.8263 -0.0079

JOB |

Energies

Energy Value Units
SCF Done: -969.106777616 Eh
Zero-point correction 0.192156 Eh
Thermal correction to Energy 0.206254 Eh
Thermal correction to Enthalpy 0.207198 Eh
Thermal correction to Gibbs Free Energy 0.152536 Eh
Sum of electronic and zero-point Energies -968.914621 Eh
Sum of electronic and thermal Energies -968.900524 Eh
Sum of electronic and thermal Enthalpies -968.899579 Eh
Sum of electronic and thermal Free Energies -968.954242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7802 0.0005 2.9416 7.3909

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1258 -80.5162 -91.5730 0.0023 -11.8701 0.0067

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