GENERAL INFO

Title: 000254895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155830
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: -487.779264255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9245 -3.7023 0.0245 4.1727

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7618 -58.1298 -60.4395 12.1495 -0.0608 -0.0083

JOB |

Energies

Energy Value Units
SCF Done: -487.779257411 Eh
Zero-point correction 0.118258 Eh
Thermal correction to Energy 0.126162 Eh
Thermal correction to Enthalpy 0.127107 Eh
Thermal correction to Gibbs Free Energy 0.085636 Eh
Sum of electronic and zero-point Energies -487.660999 Eh
Sum of electronic and thermal Energies -487.653095 Eh
Sum of electronic and thermal Enthalpies -487.652151 Eh
Sum of electronic and thermal Free Energies -487.693622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8557 3.7372 0.0245 4.1727

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2897 -58.8426 -60.4394 11.9141 0.0595 0.0087

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