GENERAL INFO

Title: 000001049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1154
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: -247.930353812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6334 0.0005 0.0000 2.6334

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4511 -28.2874 -38.2045 -0.0016 -0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -247.930353811 Eh
Zero-point correction 0.086798 Eh
Thermal correction to Energy 0.091175 Eh
Thermal correction to Enthalpy 0.092119 Eh
Thermal correction to Gibbs Free Energy 0.059300 Eh
Sum of electronic and zero-point Energies -247.843556 Eh
Sum of electronic and thermal Energies -247.839179 Eh
Sum of electronic and thermal Enthalpies -247.838235 Eh
Sum of electronic and thermal Free Energies -247.871054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 2.6334 0.0000 2.6334

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.2874 -36.5658 -38.2045 -0.0009 0.0000 0.0001

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