GENERAL INFO

Title: 000001367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/911
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: -450.592869952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5000 -3.5767 -0.0001 3.6114

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2012 -59.7957 -58.3572 9.4333 -0.0002 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -450.592850506 Eh
Zero-point correction 0.119034 Eh
Thermal correction to Energy 0.126672 Eh
Thermal correction to Enthalpy 0.127616 Eh
Thermal correction to Gibbs Free Energy 0.086974 Eh
Sum of electronic and zero-point Energies -450.473816 Eh
Sum of electronic and thermal Energies -450.466179 Eh
Sum of electronic and thermal Enthalpies -450.465235 Eh
Sum of electronic and thermal Free Energies -450.505876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2418 -3.6034 -0.0001 3.6115

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8858 -61.4308 -58.3568 8.1196 -0.0003 -0.0005

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