GENERAL INFO

Title: 000284687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179711
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: -486.467031893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2686 6.2009 0.4829 11.1620

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0018 -59.9212 -58.0166 -3.9422 1.6009 -1.3762

JOB |

Energies

Energy Value Units
SCF Done: -486.467027926 Eh
Zero-point correction 0.094393 Eh
Thermal correction to Energy 0.101833 Eh
Thermal correction to Enthalpy 0.102777 Eh
Thermal correction to Gibbs Free Energy 0.062255 Eh
Sum of electronic and zero-point Energies -486.372635 Eh
Sum of electronic and thermal Energies -486.365195 Eh
Sum of electronic and thermal Enthalpies -486.364251 Eh
Sum of electronic and thermal Free Energies -486.404773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5489 5.7795 0.0873 11.1621

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9529 -59.6926 -58.1669 -4.8801 0.6248 -1.5033

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