GENERAL INFO

Title: 000035282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 N 4 O 1
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: -488.957217080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0614 9.7633 -0.6267 10.5930

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1591 -56.6548 -59.4527 10.0813 0.1318 -0.1079

JOB |

Energies

Energy Value Units
SCF Done: -488.957218302 Eh
Zero-point correction 0.139020 Eh
Thermal correction to Energy 0.148868 Eh
Thermal correction to Enthalpy 0.149812 Eh
Thermal correction to Gibbs Free Energy 0.103441 Eh
Sum of electronic and zero-point Energies -488.818198 Eh
Sum of electronic and thermal Energies -488.808350 Eh
Sum of electronic and thermal Enthalpies -488.807406 Eh
Sum of electronic and thermal Free Energies -488.853777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7036 -9.9077 -0.5759 10.5929

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9631 -59.1498 -59.4313 11.1011 -0.2684 0.0927

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