GENERAL INFO

Title: 000297164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189175
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: -757.232286560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3115 -3.3483 -2.2283 5.8962

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0279 -92.5825 -86.4254 -13.5155 6.7178 -1.3091

JOB |

Energies

Energy Value Units
SCF Done: -757.232299842 Eh
Zero-point correction 0.166110 Eh
Thermal correction to Energy 0.177699 Eh
Thermal correction to Enthalpy 0.178643 Eh
Thermal correction to Gibbs Free Energy 0.127373 Eh
Sum of electronic and zero-point Energies -757.066190 Eh
Sum of electronic and thermal Energies -757.054601 Eh
Sum of electronic and thermal Enthalpies -757.053657 Eh
Sum of electronic and thermal Free Energies -757.104927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1799 -3.3621 -2.4476 5.8963

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5125 -93.5289 -86.6071 -13.1804 6.0606 -1.5509

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