GENERAL INFO

Title: 000275541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173695
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: -568.727493215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8287 1.1288 -1.3352 10.9690

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5862 -60.2884 -73.3774 13.7919 7.2409 0.6085

JOB |

Energies

Energy Value Units
SCF Done: -568.727485013 Eh
Zero-point correction 0.147096 Eh
Thermal correction to Energy 0.158342 Eh
Thermal correction to Enthalpy 0.159287 Eh
Thermal correction to Gibbs Free Energy 0.109601 Eh
Sum of electronic and zero-point Energies -568.580389 Eh
Sum of electronic and thermal Energies -568.569143 Eh
Sum of electronic and thermal Enthalpies -568.568198 Eh
Sum of electronic and thermal Free Energies -568.617884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8122 1.3916 -1.2161 10.9690

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4020 -60.7954 -73.5064 13.7503 7.4249 0.4616

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