GENERAL INFO

Title: 000247031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H4N2O3
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: -527.483437692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3627 0.4748 -0.0019 5.3837

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1383 -51.1068 -56.6014 14.1052 -0.0056 0.0041

JOB |

Energies

Energy Value Units
SCF Done: -527.483410469 Eh
Zero-point correction 0.092617 Eh
Thermal correction to Energy 0.100836 Eh
Thermal correction to Enthalpy 0.101780 Eh
Thermal correction to Gibbs Free Energy 0.058863 Eh
Sum of electronic and zero-point Energies -527.390794 Eh
Sum of electronic and thermal Energies -527.382575 Eh
Sum of electronic and thermal Enthalpies -527.381631 Eh
Sum of electronic and thermal Free Energies -527.424547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3403 0.6831 -0.0001 5.3838

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8127 -52.1680 -56.6010 -14.6642 0.0014 -0.0008

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