GENERAL INFO

Title: 000291355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N2O4
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: -757.173229440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8056 -0.6512 0.0007 2.8802

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9104 -106.4050 -85.6028 6.7942 -0.0022 0.0180

JOB |

Energies

Energy Value Units
SCF Done: -757.173233624 Eh
Zero-point correction 0.162105 Eh
Thermal correction to Energy 0.174970 Eh
Thermal correction to Enthalpy 0.175914 Eh
Thermal correction to Gibbs Free Energy 0.121817 Eh
Sum of electronic and zero-point Energies -757.011128 Eh
Sum of electronic and thermal Energies -756.998264 Eh
Sum of electronic and thermal Enthalpies -756.997319 Eh
Sum of electronic and thermal Free Energies -757.051416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7931 0.7029 0.0007 2.8802

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0801 -106.6742 -85.6027 6.5474 0.0018 -0.0180

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