GENERAL INFO

Title: 000272201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171446
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: -450.648014771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8130 0.5023 -0.0076 3.8460

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4843 -51.1906 -61.9672 1.7483 0.0228 -0.0056

JOB |

Energies

Energy Value Units
SCF Done: -450.648033009 Eh
Zero-point correction 0.120434 Eh
Thermal correction to Energy 0.127817 Eh
Thermal correction to Enthalpy 0.128761 Eh
Thermal correction to Gibbs Free Energy 0.088726 Eh
Sum of electronic and zero-point Energies -450.527599 Eh
Sum of electronic and thermal Energies -450.520216 Eh
Sum of electronic and thermal Enthalpies -450.519272 Eh
Sum of electronic and thermal Free Energies -450.559307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8358 -0.2773 0.0068 3.8458

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7096 -51.4092 -61.9673 -1.5673 -0.0235 -0.0078

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