GENERAL INFO

Title: 000101463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -450.661018995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0727 -53.0379 -62.1424 9.9431 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -450.661020120 Eh
Zero-point correction 0.120867 Eh
Thermal correction to Energy 0.128324 Eh
Thermal correction to Enthalpy 0.129268 Eh
Thermal correction to Gibbs Free Energy 0.088119 Eh
Sum of electronic and zero-point Energies -450.540153 Eh
Sum of electronic and thermal Energies -450.532696 Eh
Sum of electronic and thermal Enthalpies -450.531752 Eh
Sum of electronic and thermal Free Energies -450.572901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8259 -53.2847 -62.1424 -9.8408 0.0001 -0.0001

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