GENERAL INFO

Title: 000070279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47230
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: -450.651088975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3995 -4.4133 0.2188 5.5751

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8668 -61.5462 -58.9334 -11.1980 0.4583 0.3429

JOB |

Energies

Energy Value Units
SCF Done: -450.651110717 Eh
Zero-point correction 0.119082 Eh
Thermal correction to Energy 0.126792 Eh
Thermal correction to Enthalpy 0.127736 Eh
Thermal correction to Gibbs Free Energy 0.086254 Eh
Sum of electronic and zero-point Energies -450.532029 Eh
Sum of electronic and thermal Energies -450.524319 Eh
Sum of electronic and thermal Enthalpies -450.523374 Eh
Sum of electronic and thermal Free Energies -450.564857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6313 4.2301 -0.0009 5.5750

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4572 -62.8404 -58.9055 10.3501 -0.0059 -0.0008

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