GENERAL INFO

Title: 15__h_meimidazolecarboxylic_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477768
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: -480.194687551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.0332 5.5013 -7.8493 20.4223

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2094 -59.5257 -76.2665 18.9877 -23.5594 2.5269

JOB |

Energies

Energy Value Units
SCF Done: -480.194687551 Eh
Zero-point correction 0.132655 Eh
Thermal correction to Energy 0.142527 Eh
Thermal correction to Enthalpy 0.143471 Eh
Thermal correction to Gibbs Free Energy 0.097482 Eh
Sum of electronic and zero-point Energies -480.062033 Eh
Sum of electronic and thermal Energies -480.052161 Eh
Sum of electronic and thermal Enthalpies -480.051217 Eh
Sum of electronic and thermal Free Energies -480.097206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.0332 5.5013 -7.8493 20.4223

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2094 -59.5257 -76.2665 18.9877 -23.5594 2.5269

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