GENERAL INFO

Title: 000267906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8N4O2
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: -564.096773002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5566 1.7532 -0.4273 3.9882

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6824 -64.8546 -64.3491 -3.2566 0.5591 1.1630

JOB |

Energies

Energy Value Units
SCF Done: -564.096772842 Eh
Zero-point correction 0.144213 Eh
Thermal correction to Energy 0.154762 Eh
Thermal correction to Enthalpy 0.155706 Eh
Thermal correction to Gibbs Free Energy 0.108031 Eh
Sum of electronic and zero-point Energies -563.952560 Eh
Sum of electronic and thermal Energies -563.942011 Eh
Sum of electronic and thermal Enthalpies -563.941067 Eh
Sum of electronic and thermal Free Energies -563.988742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5856 -1.7050 0.3768 3.9882

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0688 -64.6315 -64.5930 3.1230 -1.0187 1.3105

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