GENERAL INFO

Title: 000225464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134595
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: -757.164763972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6596 1.7692 0.5441 3.2403

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7864 -92.9949 -83.6868 -0.2919 9.5454 -10.2126

JOB |

Energies

Energy Value Units
SCF Done: -757.164701613 Eh
Zero-point correction 0.164059 Eh
Thermal correction to Energy 0.176842 Eh
Thermal correction to Enthalpy 0.177786 Eh
Thermal correction to Gibbs Free Energy 0.123788 Eh
Sum of electronic and zero-point Energies -757.000642 Eh
Sum of electronic and thermal Energies -756.987860 Eh
Sum of electronic and thermal Enthalpies -756.986916 Eh
Sum of electronic and thermal Free Energies -757.040914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7543 -1.4207 0.9445 3.2398

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3229 -91.1710 -87.3910 -1.1252 -10.0019 9.7080

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