GENERAL INFO

Title: 000232696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9N3O6
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: -1038.75951211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0412 -6.5171 -2.5612 8.0848

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0865 -115.5803 -116.6346 -0.6687 1.1829 0.1009

JOB |

Energies

Energy Value Units
SCF Done: -1038.75951106 Eh
Zero-point correction 0.197723 Eh
Thermal correction to Energy 0.215671 Eh
Thermal correction to Enthalpy 0.216615 Eh
Thermal correction to Gibbs Free Energy 0.150267 Eh
Sum of electronic and zero-point Energies -1038.561789 Eh
Sum of electronic and thermal Energies -1038.543840 Eh
Sum of electronic and thermal Enthalpies -1038.542896 Eh
Sum of electronic and thermal Free Energies -1038.609244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6280 6.9469 -1.9851 8.0847

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9566 -116.0200 -116.2603 -0.9364 -1.6517 -0.4874

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