GENERAL INFO

Title: 000253219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6N2O3
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: -566.616001698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1177 1.5916 -0.0002 5.3595

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7539 -52.3586 -62.8739 -2.4268 0.0006 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -566.616012869 Eh
Zero-point correction 0.119166 Eh
Thermal correction to Energy 0.128014 Eh
Thermal correction to Enthalpy 0.128959 Eh
Thermal correction to Gibbs Free Energy 0.084915 Eh
Sum of electronic and zero-point Energies -566.496847 Eh
Sum of electronic and thermal Energies -566.487998 Eh
Sum of electronic and thermal Enthalpies -566.487054 Eh
Sum of electronic and thermal Free Energies -566.531098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2331 3.2871 0.0002 5.3595

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8354 -55.9048 -62.8740 7.9476 0.0006 0.0002

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