GENERAL INFO

Title: 000292278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H4N2O3
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: -489.383943286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6054 -5.2808 0.0037 5.8885

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7774 -46.3852 -52.5165 2.8213 0.0065 -0.0035

JOB |

Energies

Energy Value Units
SCF Done: -489.383942367 Eh
Zero-point correction 0.085838 Eh
Thermal correction to Energy 0.093384 Eh
Thermal correction to Enthalpy 0.094328 Eh
Thermal correction to Gibbs Free Energy 0.053231 Eh
Sum of electronic and zero-point Energies -489.298105 Eh
Sum of electronic and thermal Energies -489.290559 Eh
Sum of electronic and thermal Enthalpies -489.289614 Eh
Sum of electronic and thermal Free Energies -489.330712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6823 5.2421 -0.0011 5.8885

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9021 -46.9259 -52.5164 -2.6799 -0.0073 -0.0005

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