GENERAL INFO

Title: 000298384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6N2O3
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: -642.859664170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7248 0.1647 0.0013 4.7277

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0921 -83.4887 -76.8332 3.5788 0.0001 -0.0065

JOB |

Energies

Energy Value Units
SCF Done: -642.859663907 Eh
Zero-point correction 0.133437 Eh
Thermal correction to Energy 0.143720 Eh
Thermal correction to Enthalpy 0.144664 Eh
Thermal correction to Gibbs Free Energy 0.096724 Eh
Sum of electronic and zero-point Energies -642.726227 Eh
Sum of electronic and thermal Energies -642.715944 Eh
Sum of electronic and thermal Enthalpies -642.715000 Eh
Sum of electronic and thermal Free Energies -642.762940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7247 -0.1696 -0.0019 4.7277

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7588 -83.4859 -76.8332 -3.5416 0.0008 -0.0023

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