GENERAL INFO

Title: 000253903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157936
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: -969.244640013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5163 -1.9036 -1.3325 5.9857

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9867 -80.5192 -88.1056 13.8941 10.6934 -4.0104

JOB |

Energies

Energy Value Units
SCF Done: -969.244683098 Eh
Zero-point correction 0.194538 Eh
Thermal correction to Energy 0.208129 Eh
Thermal correction to Enthalpy 0.209073 Eh
Thermal correction to Gibbs Free Energy 0.152627 Eh
Sum of electronic and zero-point Energies -969.050145 Eh
Sum of electronic and thermal Energies -969.036554 Eh
Sum of electronic and thermal Enthalpies -969.035610 Eh
Sum of electronic and thermal Free Energies -969.092056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9387 -3.3401 -0.5282 5.9855

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4985 -93.1612 -84.8944 18.2443 5.5264 -6.8011

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