GENERAL INFO

Title: 000234762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N4O2S2
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: -1474.01473263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9471 3.7162 -2.4845 6.6676

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9186 -115.8818 -109.8239 -7.0312 -5.4175 5.2557

JOB |

Energies

Energy Value Units
SCF Done: -1474.01466465 Eh
Zero-point correction 0.159193 Eh
Thermal correction to Energy 0.175020 Eh
Thermal correction to Enthalpy 0.175964 Eh
Thermal correction to Gibbs Free Energy 0.113771 Eh
Sum of electronic and zero-point Energies -1473.855472 Eh
Sum of electronic and thermal Energies -1473.839645 Eh
Sum of electronic and thermal Enthalpies -1473.838701 Eh
Sum of electronic and thermal Free Energies -1473.900894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5093 -3.4049 -3.5405 6.6680

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3898 -112.5282 -113.0590 -11.9110 -0.8350 -5.4596

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