GENERAL INFO

Title: 000292817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N4OS
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: -1039.08855924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1363 5.7704 0.1729 6.5699

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1421 -104.3671 -96.3806 9.1536 -2.0465 1.5171

JOB |

Energies

Energy Value Units
SCF Done: -1039.08852596 Eh
Zero-point correction 0.160945 Eh
Thermal correction to Energy 0.174807 Eh
Thermal correction to Enthalpy 0.175751 Eh
Thermal correction to Gibbs Free Energy 0.117943 Eh
Sum of electronic and zero-point Energies -1038.927581 Eh
Sum of electronic and thermal Energies -1038.913719 Eh
Sum of electronic and thermal Enthalpies -1038.912775 Eh
Sum of electronic and thermal Free Energies -1038.970583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4983 -5.4330 1.1865 6.5699

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2467 -103.7630 -96.3805 13.0892 -2.9747 0.4996

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