GENERAL INFO

Title: 000096600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 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: -466.678653687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9698 5.2127 0.0001 5.3021

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8501 -45.9249 -60.1695 4.5272 -0.0003 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -466.678659546 Eh
Zero-point correction 0.108819 Eh
Thermal correction to Energy 0.116296 Eh
Thermal correction to Enthalpy 0.117240 Eh
Thermal correction to Gibbs Free Energy 0.076866 Eh
Sum of electronic and zero-point Energies -466.569840 Eh
Sum of electronic and thermal Energies -466.562364 Eh
Sum of electronic and thermal Enthalpies -466.561420 Eh
Sum of electronic and thermal Free Energies -466.601794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4584 -5.0975 0.0001 5.3021

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9251 -47.7351 -60.1692 5.7061 0.0002 -0.0002

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