GENERAL INFO

Title: 000276068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172881
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: -1229.58692121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4858 -3.5701 -0.5784 5.7621

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7633 -124.4216 -118.5627 -14.6430 0.2439 -1.7647

JOB |

Energies

Energy Value Units
SCF Done: -1229.58691883 Eh
Zero-point correction 0.205719 Eh
Thermal correction to Energy 0.222401 Eh
Thermal correction to Enthalpy 0.223345 Eh
Thermal correction to Gibbs Free Energy 0.158408 Eh
Sum of electronic and zero-point Energies -1229.381200 Eh
Sum of electronic and thermal Energies -1229.364518 Eh
Sum of electronic and thermal Enthalpies -1229.363574 Eh
Sum of electronic and thermal Free Energies -1229.428510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4228 -3.6893 0.1708 5.7621

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9970 -123.6764 -118.3649 12.4780 0.5579 0.4103

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