GENERAL INFO

Title: 000255550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156436
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: -508.851093210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9859 -3.6468 0.0048 5.4025

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3955 -55.4161 -60.2951 5.2990 -0.2487 -0.0306

JOB |

Energies

Energy Value Units
SCF Done: -508.851096055 Eh
Zero-point correction 0.128995 Eh
Thermal correction to Energy 0.138224 Eh
Thermal correction to Enthalpy 0.139168 Eh
Thermal correction to Gibbs Free Energy 0.094722 Eh
Sum of electronic and zero-point Energies -508.722101 Eh
Sum of electronic and thermal Energies -508.712872 Eh
Sum of electronic and thermal Enthalpies -508.711928 Eh
Sum of electronic and thermal Free Energies -508.756374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0468 -3.5791 -0.0005 5.4024

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7768 -55.8458 -60.2895 5.0304 -0.0260 0.0075

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