GENERAL INFO

Title: 000061291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 N 6
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: -558.686660696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.4996 -0.0002 0.4996

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0923 -75.3104 -58.6492 0.0009 -0.0014 0.0278

JOB |

Energies

Energy Value Units
SCF Done: -558.686660652 Eh
Zero-point correction 0.101819 Eh
Thermal correction to Energy 0.110410 Eh
Thermal correction to Enthalpy 0.111355 Eh
Thermal correction to Gibbs Free Energy 0.067202 Eh
Sum of electronic and zero-point Energies -558.584842 Eh
Sum of electronic and thermal Energies -558.576250 Eh
Sum of electronic and thermal Enthalpies -558.575306 Eh
Sum of electronic and thermal Free Energies -558.619459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0038 -0.4996 0.4996

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0923 -58.6498 -75.3256 0.0035 0.0002 0.1047

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