GENERAL INFO

Title: 000137597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 N 4
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: -526.739128643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0016 0.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5044 -61.0294 -70.3209 4.7173 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -526.739128714 Eh
Zero-point correction 0.130605 Eh
Thermal correction to Energy 0.139296 Eh
Thermal correction to Enthalpy 0.140240 Eh
Thermal correction to Gibbs Free Energy 0.095889 Eh
Sum of electronic and zero-point Energies -526.608523 Eh
Sum of electronic and thermal Energies -526.599833 Eh
Sum of electronic and thermal Enthalpies -526.598889 Eh
Sum of electronic and thermal Free Energies -526.643240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0016 0.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4981 -61.0358 -70.3207 4.7311 0.0001 0.0000

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