GENERAL INFO

Title: 000266781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7N3
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: -358.480564447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7459 -0.5627 0.3876 1.0115

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1470 -45.9861 -46.4945 -5.1864 4.1850 -0.1680

JOB |

Energies

Energy Value Units
SCF Done: -358.480583798 Eh
Zero-point correction 0.118796 Eh
Thermal correction to Energy 0.125290 Eh
Thermal correction to Enthalpy 0.126234 Eh
Thermal correction to Gibbs Free Energy 0.088079 Eh
Sum of electronic and zero-point Energies -358.361787 Eh
Sum of electronic and thermal Energies -358.355294 Eh
Sum of electronic and thermal Enthalpies -358.354350 Eh
Sum of electronic and thermal Free Energies -358.392504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6719 -0.7562 0.0012 1.0116

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3183 -44.7030 -46.4658 -5.7612 -0.0018 -0.0097

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