GENERAL INFO

Title: 000285164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N4
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: -527.920095295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2024 2.1966 0.0634 2.5049

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5293 -68.9591 -72.5691 -10.6746 0.2291 0.0313

JOB |

Energies

Energy Value Units
SCF Done: -527.920093847 Eh
Zero-point correction 0.151835 Eh
Thermal correction to Energy 0.160926 Eh
Thermal correction to Enthalpy 0.161871 Eh
Thermal correction to Gibbs Free Energy 0.116662 Eh
Sum of electronic and zero-point Energies -527.768258 Eh
Sum of electronic and thermal Energies -527.759167 Eh
Sum of electronic and thermal Enthalpies -527.758223 Eh
Sum of electronic and thermal Free Energies -527.803432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1790 2.2092 0.0660 2.5050

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3849 -69.2354 -72.5682 -10.5968 0.2590 0.0162

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