GENERAL INFO

Title: 000231984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N2O4
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: -719.147766004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5742 -2.7664 0.0393 5.3458

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8882 -75.2406 -81.5376 -3.0450 0.1276 -0.0874

JOB |

Energies

Energy Value Units
SCF Done: -719.147764825 Eh
Zero-point correction 0.158118 Eh
Thermal correction to Energy 0.170755 Eh
Thermal correction to Enthalpy 0.171699 Eh
Thermal correction to Gibbs Free Energy 0.118041 Eh
Sum of electronic and zero-point Energies -718.989647 Eh
Sum of electronic and thermal Energies -718.977010 Eh
Sum of electronic and thermal Enthalpies -718.976066 Eh
Sum of electronic and thermal Free Energies -719.029724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5555 2.7973 0.0029 5.3458

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9635 -75.1915 -81.5391 -3.1010 -0.0120 -0.0051

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