GENERAL INFO

Title: 000008027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5622
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: -209.877318300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0055 -2.0074 0.0002 2.0074

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.2034 -22.5894 -34.3767 -0.0096 0.0002 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -209.877318278 Eh
Zero-point correction 0.081202 Eh
Thermal correction to Energy 0.085166 Eh
Thermal correction to Enthalpy 0.086111 Eh
Thermal correction to Gibbs Free Energy 0.054779 Eh
Sum of electronic and zero-point Energies -209.796116 Eh
Sum of electronic and thermal Energies -209.792152 Eh
Sum of electronic and thermal Enthalpies -209.791208 Eh
Sum of electronic and thermal Free Energies -209.822539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0074 -0.0028 -0.0002 2.0074

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.7478 -26.2034 -34.3767 -0.0044 -0.0006 0.0001

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