GENERAL INFO

Title: 000248964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6N4O
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: -525.785063297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1056 -4.5743 0.1703 5.0386

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7493 -56.6907 -64.2720 -4.0579 -0.1029 -0.2288

JOB |

Energies

Energy Value Units
SCF Done: -525.785073008 Eh
Zero-point correction 0.121772 Eh
Thermal correction to Energy 0.131799 Eh
Thermal correction to Enthalpy 0.132744 Eh
Thermal correction to Gibbs Free Energy 0.086244 Eh
Sum of electronic and zero-point Energies -525.663301 Eh
Sum of electronic and thermal Energies -525.653274 Eh
Sum of electronic and thermal Enthalpies -525.652329 Eh
Sum of electronic and thermal Free Energies -525.698829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2463 4.5100 0.0061 5.0384

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8909 -57.3165 -64.2741 4.0755 -0.0122 -0.0058

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