GENERAL INFO

Title: 000244303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6N2O2
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: -491.544190634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5959 -6.1057 2.0757 6.9517

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2236 -61.5090 -53.9824 -8.8056 -2.8338 0.6463

JOB |

Energies

Energy Value Units
SCF Done: -491.544178451 Eh
Zero-point correction 0.114596 Eh
Thermal correction to Energy 0.124141 Eh
Thermal correction to Enthalpy 0.125086 Eh
Thermal correction to Gibbs Free Energy 0.079263 Eh
Sum of electronic and zero-point Energies -491.429582 Eh
Sum of electronic and thermal Energies -491.420037 Eh
Sum of electronic and thermal Enthalpies -491.419093 Eh
Sum of electronic and thermal Free Energies -491.464915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9387 -5.9727 2.0043 6.9517

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4733 -63.3305 -54.2035 -8.6900 -3.8882 0.1578

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