GENERAL INFO

Title: 000034366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 N 4 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: -565.176992900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8441 -0.8217 0.6038 4.9503

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4180 -69.3101 -65.0756 8.2675 1.4341 -0.5764

JOB |

Energies

Energy Value Units
SCF Done: -565.177003324 Eh
Zero-point correction 0.167337 Eh
Thermal correction to Energy 0.177654 Eh
Thermal correction to Enthalpy 0.178598 Eh
Thermal correction to Gibbs Free Energy 0.130864 Eh
Sum of electronic and zero-point Energies -565.009667 Eh
Sum of electronic and thermal Energies -564.999349 Eh
Sum of electronic and thermal Enthalpies -564.998405 Eh
Sum of electronic and thermal Free Energies -565.046139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8300 1.0094 -0.3984 4.9504

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4452 -64.8963 -64.8797 -5.1311 -0.8828 0.1502

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