GENERAL INFO

Title: 000020912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 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: -249.094247506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3246 -0.7552 -1.6116 3.7710

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7014 -33.3521 -36.4843 2.2430 3.6810 0.0972

JOB |

Energies

Energy Value Units
SCF Done: -249.094244412 Eh
Zero-point correction 0.105146 Eh
Thermal correction to Energy 0.112021 Eh
Thermal correction to Enthalpy 0.112965 Eh
Thermal correction to Gibbs Free Energy 0.074358 Eh
Sum of electronic and zero-point Energies -248.989099 Eh
Sum of electronic and thermal Energies -248.982224 Eh
Sum of electronic and thermal Enthalpies -248.981279 Eh
Sum of electronic and thermal Free Energies -249.019886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2654 -0.7670 1.7233 3.7710

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1949 -33.3110 -36.8432 -2.2578 4.2807 -0.0477

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