GENERAL INFO

Title: 000258150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161227
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: -487.777131796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2595 -2.3065 -0.0449 2.3215

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0583 -43.2995 -60.4699 -5.2749 0.5252 0.5206

JOB |

Energies

Energy Value Units
SCF Done: -487.777186677 Eh
Zero-point correction 0.118410 Eh
Thermal correction to Energy 0.126855 Eh
Thermal correction to Enthalpy 0.127799 Eh
Thermal correction to Gibbs Free Energy 0.085282 Eh
Sum of electronic and zero-point Energies -487.658776 Eh
Sum of electronic and thermal Energies -487.650332 Eh
Sum of electronic and thermal Enthalpies -487.649388 Eh
Sum of electronic and thermal Free Energies -487.691905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7959 2.1811 0.0042 2.3218

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1953 -47.2283 -60.4298 10.3501 -0.0110 -0.0044

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