GENERAL INFO

Title: 000272202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171430
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: -450.633187678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7051 -2.3152 0.0001 5.2439

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3472 -47.6939 -62.0666 12.6146 0.0019 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -450.633202171 Eh
Zero-point correction 0.119733 Eh
Thermal correction to Energy 0.127168 Eh
Thermal correction to Enthalpy 0.128112 Eh
Thermal correction to Gibbs Free Energy 0.087984 Eh
Sum of electronic and zero-point Energies -450.513469 Eh
Sum of electronic and thermal Energies -450.506034 Eh
Sum of electronic and thermal Enthalpies -450.505090 Eh
Sum of electronic and thermal Free Energies -450.545218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4257 2.8126 0.0001 5.2438

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0665 -50.4563 -62.0665 13.4771 -0.0017 -0.0017

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