GENERAL INFO

Title: 000186602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 N 4 O 3
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: -674.869477439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0779 2.8769 -0.1223 4.9920

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4302 -82.7265 -72.9168 15.8085 -1.2001 0.6679

JOB |

Energies

Energy Value Units
SCF Done: -674.869486114 Eh
Zero-point correction 0.108738 Eh
Thermal correction to Energy 0.118602 Eh
Thermal correction to Enthalpy 0.119546 Eh
Thermal correction to Gibbs Free Energy 0.073257 Eh
Sum of electronic and zero-point Energies -674.760748 Eh
Sum of electronic and thermal Energies -674.750884 Eh
Sum of electronic and thermal Enthalpies -674.749940 Eh
Sum of electronic and thermal Free Energies -674.796229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2873 -2.5571 0.0095 4.9919

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0382 -85.1661 -72.8668 -15.4756 -0.0176 -0.0422

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