GENERAL INFO

Title: 000145078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -247.814645842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3906 -0.5429 -0.0026 4.4241

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2649 -33.5300 -31.7825 2.9347 0.0070 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -247.814648328 Eh
Zero-point correction 0.080543 Eh
Thermal correction to Energy 0.086905 Eh
Thermal correction to Enthalpy 0.087849 Eh
Thermal correction to Gibbs Free Energy 0.050996 Eh
Sum of electronic and zero-point Energies -247.734106 Eh
Sum of electronic and thermal Energies -247.727743 Eh
Sum of electronic and thermal Enthalpies -247.726799 Eh
Sum of electronic and thermal Free Energies -247.763652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3988 0.4724 0.0000 4.4241

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1196 -33.5080 -31.7825 3.1421 0.0011 -0.0014

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