GENERAL INFO

Title: 15__h_meimidazolecarboxylic_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477658
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C5H8BN2O2
Calculation type: Geometry optimization Minimum
Method(s): wb97xd nosymm
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -479.921873585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1977 8.3297 -3.1825 13.5464

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.9367 -33.2301 -35.8992 13.8721 -2.9763 -4.3261

JOB |

Energies

Energy Value Units
SCF Done: -479.921873585 Eh
Zero-point correction 0.139273 Eh
Thermal correction to Energy 0.149001 Eh
Thermal correction to Enthalpy 0.149945 Eh
Thermal correction to Gibbs Free Energy 0.103005 Eh
Sum of electronic and zero-point Energies -479.782601 Eh
Sum of electronic and thermal Energies -479.772872 Eh
Sum of electronic and thermal Enthalpies -479.771928 Eh
Sum of electronic and thermal Free Energies -479.818869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1977 8.3297 -3.1825 13.5464

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.9367 -33.2301 -35.8992 13.8721 -2.9763 -4.3261

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