GENERAL INFO

Title: 38__h_metriazole_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477995
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C3H8BN3
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: -308.111794438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0924 0.9498 -0.2891 6.1728

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2112 -50.3630 -46.6272 -10.3386 4.2913 1.8892

JOB |

Energies

Energy Value Units
SCF Done: -308.111794438 Eh
Zero-point correction 0.114339 Eh
Thermal correction to Energy 0.121105 Eh
Thermal correction to Enthalpy 0.122049 Eh
Thermal correction to Gibbs Free Energy 0.083300 Eh
Sum of electronic and zero-point Energies -307.997455 Eh
Sum of electronic and thermal Energies -307.990690 Eh
Sum of electronic and thermal Enthalpies -307.989746 Eh
Sum of electronic and thermal Free Energies -308.028495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0924 0.9498 -0.2891 6.1728

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2112 -50.3630 -46.6272 -10.3386 4.2913 1.8892

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