GENERAL INFO

Title: 000229270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6N4
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: -450.653913343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3060 -5.2007 -0.0012 6.7519

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5231 -58.5858 -58.7937 -7.7139 0.0056 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -450.653915922 Eh
Zero-point correction 0.119360 Eh
Thermal correction to Energy 0.127048 Eh
Thermal correction to Enthalpy 0.127993 Eh
Thermal correction to Gibbs Free Energy 0.086718 Eh
Sum of electronic and zero-point Energies -450.534556 Eh
Sum of electronic and thermal Energies -450.526868 Eh
Sum of electronic and thermal Enthalpies -450.525923 Eh
Sum of electronic and thermal Free Energies -450.567198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4208 5.1035 -0.0012 6.7520

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9842 -59.3261 -58.7938 -6.9576 -0.0051 0.0008

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