GENERAL INFO

Title: 18__ethy_metriazole_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477968
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C7H8BN3
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: -460.415603711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3463 1.0387 -0.5621 6.4553

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7720 -70.7938 -62.7564 -9.9581 3.9395 4.0819

JOB |

Energies

Energy Value Units
SCF Done: -460.415603711 Eh
Zero-point correction 0.136133 Eh
Thermal correction to Energy 0.147051 Eh
Thermal correction to Enthalpy 0.147995 Eh
Thermal correction to Gibbs Free Energy 0.098604 Eh
Sum of electronic and zero-point Energies -460.279471 Eh
Sum of electronic and thermal Energies -460.268553 Eh
Sum of electronic and thermal Enthalpies -460.267608 Eh
Sum of electronic and thermal Free Energies -460.317000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3463 1.0387 -0.5621 6.4553

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7720 -70.7938 -62.7564 -9.9581 3.9395 4.0819

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