GENERAL INFO

Title: 000030592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 N 5
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: -469.115950566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7376 1.7687 0.0368 1.9166

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9982 -52.6633 -61.2204 -1.7942 -0.0164 -0.0534

JOB |

Energies

Energy Value Units
SCF Done: -469.115947654 Eh
Zero-point correction 0.151661 Eh
Thermal correction to Energy 0.161927 Eh
Thermal correction to Enthalpy 0.162872 Eh
Thermal correction to Gibbs Free Energy 0.115689 Eh
Sum of electronic and zero-point Energies -468.964287 Eh
Sum of electronic and thermal Energies -468.954020 Eh
Sum of electronic and thermal Enthalpies -468.953076 Eh
Sum of electronic and thermal Free Energies -469.000258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7298 -1.7719 0.0355 1.9167

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0537 -52.6383 -61.2202 -1.8428 0.0217 0.0563

Report data Creative Commons License
This HTML file Creative Commons License