GENERAL INFO

Title: 21_neutral
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305440
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C5H5N
Calculation type: Geometry optimization Minimum
Method(s): RM062X
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: -247.994949298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 3.0159 0.0002 3.0159

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.9224 -35.8450 -37.7574 -0.0007 0.0013 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -247.994949298 Eh
Zero-point correction 0.089777 Eh
Thermal correction to Energy 0.094022 Eh
Thermal correction to Enthalpy 0.094966 Eh
Thermal correction to Gibbs Free Energy 0.062390 Eh
Sum of electronic and zero-point Energies -247.905172 Eh
Sum of electronic and thermal Energies -247.900927 Eh
Sum of electronic and thermal Enthalpies -247.899983 Eh
Sum of electronic and thermal Free Energies -247.932560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 3.0159 0.0002 3.0159

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.9224 -35.8450 -37.7574 -0.0007 0.0013 0.0000

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