GENERAL INFO

Title: 000222692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132450
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: -568.857032633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2804 -0.5208 -2.1613 3.1848

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9346 -69.3384 -73.3024 -8.4755 -3.5069 11.2984

JOB |

Energies

Energy Value Units
SCF Done: -568.857011209 Eh
Zero-point correction 0.149453 Eh
Thermal correction to Energy 0.160201 Eh
Thermal correction to Enthalpy 0.161145 Eh
Thermal correction to Gibbs Free Energy 0.111568 Eh
Sum of electronic and zero-point Energies -568.707559 Eh
Sum of electronic and thermal Energies -568.696810 Eh
Sum of electronic and thermal Enthalpies -568.695866 Eh
Sum of electronic and thermal Free Energies -568.745443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0715 -0.0897 -2.4175 3.1849

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5494 -72.2719 -69.9521 -9.2470 3.9133 -10.8190

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