GENERAL INFO

Title: 000219433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5N5O
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: -541.819441244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2110 -6.6715 -0.1477 9.1164

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.1327 -71.4685 -65.3154 4.2090 -1.4419 -1.0801

JOB |

Energies

Energy Value Units
SCF Done: -541.819444987 Eh
Zero-point correction 0.112853 Eh
Thermal correction to Energy 0.121496 Eh
Thermal correction to Enthalpy 0.122440 Eh
Thermal correction to Gibbs Free Energy 0.079478 Eh
Sum of electronic and zero-point Energies -541.706592 Eh
Sum of electronic and thermal Energies -541.697949 Eh
Sum of electronic and thermal Enthalpies -541.697005 Eh
Sum of electronic and thermal Free Energies -541.739967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8722 -6.9731 0.0215 9.1164

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.7008 -72.2892 -65.3122 -2.4214 -1.2359 0.9804

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