GENERAL INFO

Title: 000096520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 N 3 O 2
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: -511.245741931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8011 0.7965 -0.1717 3.8874

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1334 -59.3944 -61.1216 12.3864 -0.2051 -0.6814

JOB |

Energies

Energy Value Units
SCF Done: -511.245745701 Eh
Zero-point correction 0.171920 Eh
Thermal correction to Energy 0.183588 Eh
Thermal correction to Enthalpy 0.184532 Eh
Thermal correction to Gibbs Free Energy 0.133835 Eh
Sum of electronic and zero-point Energies -511.073826 Eh
Sum of electronic and thermal Energies -511.062158 Eh
Sum of electronic and thermal Enthalpies -511.061214 Eh
Sum of electronic and thermal Free Energies -511.111911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8428 0.5869 0.0018 3.8874

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1211 -60.6941 -61.1169 -12.1102 0.0163 0.0173

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