GENERAL INFO

Title: 000243963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7N3O2
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: -508.770655886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 4.6540 -0.0008 4.6540

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6839 -49.3593 -57.2023 -0.0003 -0.0006 0.0038

JOB |

Energies

Energy Value Units
SCF Done: -508.770655885 Eh
Zero-point correction 0.125907 Eh
Thermal correction to Energy 0.135440 Eh
Thermal correction to Enthalpy 0.136384 Eh
Thermal correction to Gibbs Free Energy 0.090922 Eh
Sum of electronic and zero-point Energies -508.644749 Eh
Sum of electronic and thermal Energies -508.635216 Eh
Sum of electronic and thermal Enthalpies -508.634272 Eh
Sum of electronic and thermal Free Energies -508.679733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.6540 -0.0008 4.6540

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6839 -50.6454 -57.2023 0.0000 0.0006 -0.0048

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