GENERAL INFO

Title: 000140560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72615
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: -247.842770882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1281 3.3700 0.6796 4.0432

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5463 -31.9920 -34.5220 -7.4813 -0.6789 -1.2456

JOB |

Energies

Energy Value Units
SCF Done: -247.842763872 Eh
Zero-point correction 0.081954 Eh
Thermal correction to Energy 0.088503 Eh
Thermal correction to Enthalpy 0.089447 Eh
Thermal correction to Gibbs Free Energy 0.051541 Eh
Sum of electronic and zero-point Energies -247.760810 Eh
Sum of electronic and thermal Energies -247.754261 Eh
Sum of electronic and thermal Enthalpies -247.753316 Eh
Sum of electronic and thermal Free Energies -247.791223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9486 3.4668 0.7299 4.0433

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7210 -33.3660 -34.5636 -8.0976 -0.7258 -1.2976

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