GENERAL INFO

Title: 15__h_meimidazolecarboxylic_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477992
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C5H9BN2O2
Calculation type: Geometry optimization TS
Method(s): wb97xd
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -480.649581154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4287 5.0933 -0.9506 7.5044

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1099 -62.2363 -70.2680 -14.9517 5.0321 0.5526

JOB |

Energies

Energy Value Units
SCF Done: -480.649581154 Eh
Zero-point correction 0.140622 Eh
Thermal correction to Energy 0.150400 Eh
Thermal correction to Enthalpy 0.151344 Eh
Thermal correction to Gibbs Free Energy 0.105203 Eh
Sum of electronic and zero-point Energies -480.508959 Eh
Sum of electronic and thermal Energies -480.499182 Eh
Sum of electronic and thermal Enthalpies -480.498237 Eh
Sum of electronic and thermal Free Energies -480.544378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4287 5.0933 -0.9506 7.5044

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1099 -62.2363 -70.2680 -14.9517 5.0321 0.5526

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