GENERAL INFO

Title: 000020913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 N 1
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: -209.846634554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8150 0.5129 -0.0002 4.8422

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.0850 -27.1519 -31.0505 1.8355 -0.0003 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -209.846635097 Eh
Zero-point correction 0.077206 Eh
Thermal correction to Energy 0.082876 Eh
Thermal correction to Enthalpy 0.083820 Eh
Thermal correction to Gibbs Free Energy 0.048857 Eh
Sum of electronic and zero-point Energies -209.769429 Eh
Sum of electronic and thermal Energies -209.763759 Eh
Sum of electronic and thermal Enthalpies -209.762815 Eh
Sum of electronic and thermal Free Energies -209.797778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8127 0.5338 0.0002 4.8422

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9179 -27.1754 -31.0505 -2.0102 -0.0003 0.0003

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