GENERAL INFO

Title: 000241967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H4N4O
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: -486.514852461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5698 4.7519 -0.0518 5.0048

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7755 -59.1000 -57.9061 -16.1972 -1.4297 -1.6605

JOB |

Energies

Energy Value Units
SCF Done: -486.514854955 Eh
Zero-point correction 0.095727 Eh
Thermal correction to Energy 0.102889 Eh
Thermal correction to Enthalpy 0.103834 Eh
Thermal correction to Gibbs Free Energy 0.064022 Eh
Sum of electronic and zero-point Energies -486.419128 Eh
Sum of electronic and thermal Energies -486.411966 Eh
Sum of electronic and thermal Enthalpies -486.411021 Eh
Sum of electronic and thermal Free Energies -486.450833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4948 4.7727 0.1898 5.0049

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1153 -59.9700 -57.7990 15.8720 -1.0746 1.4683

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