GENERAL INFO

Title: 000237473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N4S
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: -925.907494337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9912 3.9470 -1.1288 5.0794

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5146 -80.7692 -82.4714 6.1635 -1.0204 -0.7406

JOB |

Energies

Energy Value Units
SCF Done: -925.907483697 Eh
Zero-point correction 0.153097 Eh
Thermal correction to Energy 0.164662 Eh
Thermal correction to Enthalpy 0.165607 Eh
Thermal correction to Gibbs Free Energy 0.113321 Eh
Sum of electronic and zero-point Energies -925.754387 Eh
Sum of electronic and thermal Energies -925.742821 Eh
Sum of electronic and thermal Enthalpies -925.741877 Eh
Sum of electronic and thermal Free Energies -925.794162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1035 3.9926 0.4732 5.0790

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7868 -81.1217 -82.8738 7.7525 1.1242 -0.3784

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