GENERAL INFO

Title: 000074170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42548
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: -247.881206088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6350 -0.9716 -0.0008 4.7357

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0776 -30.9521 -38.3744 2.9912 0.0012 0.0061

JOB |

Energies

Energy Value Units
SCF Done: -247.881205669 Eh
Zero-point correction 0.082530 Eh
Thermal correction to Energy 0.088779 Eh
Thermal correction to Enthalpy 0.089723 Eh
Thermal correction to Gibbs Free Energy 0.052895 Eh
Sum of electronic and zero-point Energies -247.798676 Eh
Sum of electronic and thermal Energies -247.792427 Eh
Sum of electronic and thermal Enthalpies -247.791483 Eh
Sum of electronic and thermal Free Energies -247.828310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6200 1.0404 -0.0003 4.7357

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1508 -31.0541 -38.3744 -3.3389 0.0014 0.0010

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