GENERAL INFO

Title: 000286863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H5N5O
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: -465.671887407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9970 2.1098 2.7546 8.7173

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7636 -55.3141 -57.5517 -4.5806 -5.8201 -5.6431

JOB |

Energies

Energy Value Units
SCF Done: -465.671878283 Eh
Zero-point correction 0.100581 Eh
Thermal correction to Energy 0.108438 Eh
Thermal correction to Enthalpy 0.109382 Eh
Thermal correction to Gibbs Free Energy 0.067949 Eh
Sum of electronic and zero-point Energies -465.571297 Eh
Sum of electronic and thermal Energies -465.563441 Eh
Sum of electronic and thermal Enthalpies -465.562496 Eh
Sum of electronic and thermal Free Energies -465.603930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5343 1.7776 0.0136 8.7174

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2982 -57.9017 -50.6501 -10.5106 0.0381 -0.0057

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