GENERAL INFO

Title: 000022793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 N 2 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: -527.390381042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5069 -2.3472 0.0001 8.8247

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3038 -60.4505 -56.9195 2.0071 -0.0015 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -527.390385265 Eh
Zero-point correction 0.092458 Eh
Thermal correction to Energy 0.099608 Eh
Thermal correction to Enthalpy 0.100552 Eh
Thermal correction to Gibbs Free Energy 0.060292 Eh
Sum of electronic and zero-point Energies -527.297927 Eh
Sum of electronic and thermal Energies -527.290777 Eh
Sum of electronic and thermal Enthalpies -527.289833 Eh
Sum of electronic and thermal Free Energies -527.330093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4098 -2.6741 -0.0001 8.8247

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7708 -60.5495 -56.9195 -1.5922 -0.0013 -0.0008

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