GENERAL INFO

Title: 000270862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172440
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: -486.556456631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9292 -1.8205 -1.6760 3.1376

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1690 -47.1006 -61.1896 -7.6975 -8.1161 1.8131

JOB |

Energies

Energy Value Units
SCF Done: -486.556458711 Eh
Zero-point correction 0.095000 Eh
Thermal correction to Energy 0.103423 Eh
Thermal correction to Enthalpy 0.104367 Eh
Thermal correction to Gibbs Free Energy 0.061264 Eh
Sum of electronic and zero-point Energies -486.461458 Eh
Sum of electronic and thermal Energies -486.453036 Eh
Sum of electronic and thermal Enthalpies -486.452092 Eh
Sum of electronic and thermal Free Energies -486.495195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1887 -2.2484 0.0084 3.1378

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5428 -48.2394 -58.2374 11.3938 0.0105 0.0150

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