GENERAL INFO

Title: 000296441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8N4OS
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: -1191.27173284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3159 5.0377 -0.5593 6.6572

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2407 -124.0951 -121.0285 -2.5237 -0.1702 0.5575

JOB |

Energies

Energy Value Units
SCF Done: -1191.27176255 Eh
Zero-point correction 0.186076 Eh
Thermal correction to Energy 0.200566 Eh
Thermal correction to Enthalpy 0.201510 Eh
Thermal correction to Gibbs Free Energy 0.142760 Eh
Sum of electronic and zero-point Energies -1191.085687 Eh
Sum of electronic and thermal Energies -1191.071196 Eh
Sum of electronic and thermal Enthalpies -1191.070252 Eh
Sum of electronic and thermal Free Energies -1191.129003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6066 -4.8057 0.0035 6.6570

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9908 -125.1032 -120.9532 7.0401 0.0044 0.0043

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