GENERAL INFO

Title: 000272200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171449
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: -450.638331415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9182 0.3779 -0.0012 5.9303

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7147 -55.8452 -61.9127 0.4824 0.0058 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -450.638333934 Eh
Zero-point correction 0.119718 Eh
Thermal correction to Energy 0.127313 Eh
Thermal correction to Enthalpy 0.128257 Eh
Thermal correction to Gibbs Free Energy 0.087830 Eh
Sum of electronic and zero-point Energies -450.518616 Eh
Sum of electronic and thermal Energies -450.511021 Eh
Sum of electronic and thermal Enthalpies -450.510077 Eh
Sum of electronic and thermal Free Energies -450.550504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9203 -0.3433 0.0012 5.9303

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7084 -55.8515 -61.9127 -0.6766 -0.0061 -0.0010

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