GENERAL INFO

Title: /main azapent_wo_dma
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308497
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mayer, Péter
Formula: C7H5N
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -324.492353838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5447 0.4562 0.0003 2.5852

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1760 -37.7936 -49.5853 0.2796 0.0005 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -324.492353838 Eh
Zero-point correction 0.098207 Eh
Thermal correction to Energy 0.103766 Eh
Thermal correction to Enthalpy 0.104711 Eh
Thermal correction to Gibbs Free Energy 0.068703 Eh
Sum of electronic and zero-point Energies -324.394147 Eh
Sum of electronic and thermal Energies -324.388587 Eh
Sum of electronic and thermal Enthalpies -324.387643 Eh
Sum of electronic and thermal Free Energies -324.423651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5447 0.4562 0.0003 2.5852

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1760 -37.7936 -49.5853 0.2796 0.0005 0.0002

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