GENERAL INFO

Title: 000296625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8N2O2
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: -492.748602388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3730 -2.4190 -1.5373 7.9105

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2731 -61.1911 -60.0783 -1.9185 5.3970 0.6452

JOB |

Energies

Energy Value Units
SCF Done: -492.748573643 Eh
Zero-point correction 0.138863 Eh
Thermal correction to Energy 0.148301 Eh
Thermal correction to Enthalpy 0.149245 Eh
Thermal correction to Gibbs Free Energy 0.103815 Eh
Sum of electronic and zero-point Energies -492.609711 Eh
Sum of electronic and thermal Energies -492.600273 Eh
Sum of electronic and thermal Enthalpies -492.599329 Eh
Sum of electronic and thermal Free Energies -492.644758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5899 -2.0227 -0.9382 7.9106

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7156 -60.7910 -60.3617 -0.3110 5.1338 1.4870

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