GENERAL INFO

Title: 000136599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69469
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: -395.333289507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9932 -0.4945 0.0000 2.0536

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8387 -53.2014 -54.7570 -7.6840 0.0005 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -395.333282688 Eh
Zero-point correction 0.103177 Eh
Thermal correction to Energy 0.109135 Eh
Thermal correction to Enthalpy 0.110079 Eh
Thermal correction to Gibbs Free Energy 0.073018 Eh
Sum of electronic and zero-point Energies -395.230106 Eh
Sum of electronic and thermal Energies -395.224148 Eh
Sum of electronic and thermal Enthalpies -395.223203 Eh
Sum of electronic and thermal Free Energies -395.260264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9805 -0.5427 0.0000 2.0535

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5323 -53.5748 -54.7569 7.4450 0.0005 -0.0002

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