GENERAL INFO

Title: 000294631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186086
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: -486.476668278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0805 3.2157 -0.3576 7.7847

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.7853 -70.6033 -58.1941 6.0020 2.0601 0.8212

JOB |

Energies

Energy Value Units
SCF Done: -486.476668453 Eh
Zero-point correction 0.095023 Eh
Thermal correction to Energy 0.102460 Eh
Thermal correction to Enthalpy 0.103405 Eh
Thermal correction to Gibbs Free Energy 0.063023 Eh
Sum of electronic and zero-point Energies -486.381645 Eh
Sum of electronic and thermal Energies -486.374208 Eh
Sum of electronic and thermal Enthalpies -486.373264 Eh
Sum of electronic and thermal Free Energies -486.413646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1259 3.1326 0.1051 7.7847

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.0701 -70.4013 -58.3597 -6.4664 0.6331 -0.9228

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