GENERAL INFO

Title: 000237963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8N2O2
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: -454.759278094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9502 4.4631 0.2203 4.8756

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7727 -51.4730 -51.8873 5.0142 0.5772 -0.6654

JOB |

Energies

Energy Value Units
SCF Done: -454.759275599 Eh
Zero-point correction 0.135048 Eh
Thermal correction to Energy 0.143517 Eh
Thermal correction to Enthalpy 0.144461 Eh
Thermal correction to Gibbs Free Energy 0.101711 Eh
Sum of electronic and zero-point Energies -454.624228 Eh
Sum of electronic and thermal Energies -454.615759 Eh
Sum of electronic and thermal Enthalpies -454.614815 Eh
Sum of electronic and thermal Free Energies -454.657564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1515 -4.3711 0.1910 4.8756

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5021 -52.3256 -51.8894 5.2787 -0.6269 0.7144

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