GENERAL INFO

Title: 16__h_meimidazolamine_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477991
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C4H10BN3
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: -347.469038841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6599 5.5094 -1.2896 8.0032

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6082 -53.9701 -55.9079 -14.6425 6.3149 0.9077

JOB |

Energies

Energy Value Units
SCF Done: -347.469038841 Eh
Zero-point correction 0.142905 Eh
Thermal correction to Energy 0.151392 Eh
Thermal correction to Enthalpy 0.152337 Eh
Thermal correction to Gibbs Free Energy 0.110378 Eh
Sum of electronic and zero-point Energies -347.326134 Eh
Sum of electronic and thermal Energies -347.317646 Eh
Sum of electronic and thermal Enthalpies -347.316702 Eh
Sum of electronic and thermal Free Energies -347.358661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6599 5.5094 -1.2896 8.0032

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6082 -53.9701 -55.9079 -14.6425 6.3149 0.9077

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