GENERAL INFO

Title: 000224990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9N3O2
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: -509.998275604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0351 1.6465 0.6330 1.7643

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6546 -62.4492 -59.6253 -7.1915 -1.0979 2.2378

JOB |

Energies

Energy Value Units
SCF Done: -509.998260777 Eh
Zero-point correction 0.149694 Eh
Thermal correction to Energy 0.159942 Eh
Thermal correction to Enthalpy 0.160887 Eh
Thermal correction to Gibbs Free Energy 0.112601 Eh
Sum of electronic and zero-point Energies -509.848567 Eh
Sum of electronic and thermal Energies -509.838318 Eh
Sum of electronic and thermal Enthalpies -509.837374 Eh
Sum of electronic and thermal Free Energies -509.885660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0196 1.6183 0.7026 1.7643

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1933 -63.1754 -59.4063 -6.5296 -1.4863 2.0795

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