GENERAL INFO

Title: 000258796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6N4O
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: -487.713659292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1996 -2.5498 0.0105 2.8179

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1820 -63.1650 -56.8325 -5.7952 -0.0290 -0.0197

JOB |

Energies

Energy Value Units
SCF Done: -487.713669548 Eh
Zero-point correction 0.117108 Eh
Thermal correction to Energy 0.125373 Eh
Thermal correction to Enthalpy 0.126318 Eh
Thermal correction to Gibbs Free Energy 0.083392 Eh
Sum of electronic and zero-point Energies -487.596562 Eh
Sum of electronic and thermal Energies -487.588296 Eh
Sum of electronic and thermal Enthalpies -487.587352 Eh
Sum of electronic and thermal Free Energies -487.630277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0703 -2.6068 0.0058 2.8180

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4786 -63.1745 -56.8329 -6.5672 -0.0397 -0.0273

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