GENERAL INFO

Title: 000234969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N4O2S
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: -1229.69922419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2055 -1.3771 0.3795 2.6277

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7576 -132.8104 -118.7602 23.1532 -5.0537 10.0044

JOB |

Energies

Energy Value Units
SCF Done: -1229.69923563 Eh
Zero-point correction 0.207987 Eh
Thermal correction to Energy 0.224665 Eh
Thermal correction to Enthalpy 0.225609 Eh
Thermal correction to Gibbs Free Energy 0.162197 Eh
Sum of electronic and zero-point Energies -1229.491249 Eh
Sum of electronic and thermal Energies -1229.474571 Eh
Sum of electronic and thermal Enthalpies -1229.473627 Eh
Sum of electronic and thermal Free Energies -1229.537038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1147 -1.5579 0.0793 2.6278

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8896 -138.2585 -116.3976 21.2163 -3.2572 6.7152

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