GENERAL INFO

Title: 000293579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190443
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: -568.754995091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.4550 0.0001 4.4550

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6703 -50.1527 -73.8162 -0.0001 -0.9862 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -568.754997683 Eh
Zero-point correction 0.145858 Eh
Thermal correction to Energy 0.157021 Eh
Thermal correction to Enthalpy 0.157965 Eh
Thermal correction to Gibbs Free Energy 0.108505 Eh
Sum of electronic and zero-point Energies -568.609140 Eh
Sum of electronic and thermal Energies -568.597977 Eh
Sum of electronic and thermal Enthalpies -568.597033 Eh
Sum of electronic and thermal Free Energies -568.646493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.4549 0.0000 4.4549

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7107 -50.6098 -73.7757 0.0000 0.0459 0.0000

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