GENERAL INFO

Title: 000242170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146237
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: -527.382328125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5927 3.8039 0.0077 4.6035

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9295 -55.9504 -56.8432 -5.3674 -0.0144 -0.0154

JOB |

Energies

Energy Value Units
SCF Done: -527.382328540 Eh
Zero-point correction 0.091905 Eh
Thermal correction to Energy 0.100201 Eh
Thermal correction to Enthalpy 0.101145 Eh
Thermal correction to Gibbs Free Energy 0.058034 Eh
Sum of electronic and zero-point Energies -527.290424 Eh
Sum of electronic and thermal Energies -527.282128 Eh
Sum of electronic and thermal Enthalpies -527.281183 Eh
Sum of electronic and thermal Free Energies -527.324294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5623 3.8245 -0.0060 4.6035

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9026 -55.5810 -56.8431 5.4179 -0.0133 0.0152

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