GENERAL INFO

Title: 000262114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4N6
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: -558.779606924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7925 -0.1939 -0.0076 6.7952

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9274 -66.9136 -69.3274 10.0657 0.0269 -0.0049

JOB |

Energies

Energy Value Units
SCF Done: -558.779593779 Eh
Zero-point correction 0.108294 Eh
Thermal correction to Energy 0.115973 Eh
Thermal correction to Enthalpy 0.116917 Eh
Thermal correction to Gibbs Free Energy 0.075500 Eh
Sum of electronic and zero-point Energies -558.671300 Eh
Sum of electronic and thermal Energies -558.663621 Eh
Sum of electronic and thermal Enthalpies -558.662677 Eh
Sum of electronic and thermal Free Energies -558.704094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7790 -0.4701 0.0076 6.7953

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5086 -67.7559 -69.3274 -10.4229 0.0251 0.0059

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