GENERAL INFO

Title: 000087446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55902
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: -450.637455488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5031 2.1157 0.0888 2.5968

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9993 -51.4615 -62.2032 1.4195 -0.3031 0.2737

JOB |

Energies

Energy Value Units
SCF Done: -450.637451057 Eh
Zero-point correction 0.120932 Eh
Thermal correction to Energy 0.128379 Eh
Thermal correction to Enthalpy 0.129323 Eh
Thermal correction to Gibbs Free Energy 0.089181 Eh
Sum of electronic and zero-point Energies -450.516519 Eh
Sum of electronic and thermal Energies -450.509072 Eh
Sum of electronic and thermal Enthalpies -450.508128 Eh
Sum of electronic and thermal Free Energies -450.548270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4313 -2.1666 0.0260 2.5968

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9836 -51.7758 -62.2167 1.3271 0.0164 -0.0687

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