GENERAL INFO

Title: 000069319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 N 3
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: -395.306583932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5451 0.0161 0.2110 2.5539

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7268 -47.4971 -54.7276 -1.6759 -0.3045 1.0271

JOB |

Energies

Energy Value Units
SCF Done: -395.306604783 Eh
Zero-point correction 0.100859 Eh
Thermal correction to Energy 0.108053 Eh
Thermal correction to Enthalpy 0.108998 Eh
Thermal correction to Gibbs Free Energy 0.068801 Eh
Sum of electronic and zero-point Energies -395.205746 Eh
Sum of electronic and thermal Energies -395.198551 Eh
Sum of electronic and thermal Enthalpies -395.197607 Eh
Sum of electronic and thermal Free Energies -395.237803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5164 0.4360 0.0002 2.5539

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9960 -47.0144 -54.8778 0.5804 -0.0016 0.0014

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