GENERAL INFO

Title: 000216952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N2O2
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: -568.718016520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0381 2.6860 -1.4684 9.5424

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5071 -64.1325 -73.7330 -17.2841 -6.9599 3.2617

JOB |

Energies

Energy Value Units
SCF Done: -568.718017649 Eh
Zero-point correction 0.146155 Eh
Thermal correction to Energy 0.157599 Eh
Thermal correction to Enthalpy 0.158544 Eh
Thermal correction to Gibbs Free Energy 0.108445 Eh
Sum of electronic and zero-point Energies -568.571863 Eh
Sum of electronic and thermal Energies -568.560418 Eh
Sum of electronic and thermal Enthalpies -568.559474 Eh
Sum of electronic and thermal Free Energies -568.609573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9473 2.9230 -1.5686 9.5424

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5997 -64.7467 -73.7379 -17.4048 -6.6093 3.0098

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