GENERAL INFO

Title: 000247638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149831
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: -525.807491525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6619 -1.2204 -0.2630 5.7979

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4594 -45.2703 -64.0129 10.6742 1.1849 0.5356

JOB |

Energies

Energy Value Units
SCF Done: -525.807468919 Eh
Zero-point correction 0.124121 Eh
Thermal correction to Energy 0.132108 Eh
Thermal correction to Enthalpy 0.133052 Eh
Thermal correction to Gibbs Free Energy 0.091030 Eh
Sum of electronic and zero-point Energies -525.683348 Eh
Sum of electronic and thermal Energies -525.675361 Eh
Sum of electronic and thermal Enthalpies -525.674417 Eh
Sum of electronic and thermal Free Energies -525.716438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1365 4.0625 0.0006 5.7978

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1877 -64.9990 -63.9940 -20.7323 -0.0057 0.0060

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