GENERAL INFO

Title: 19__cl_metriazole_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477953
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C3H6BCl2N3
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: -1227.43066255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4068 2.4813 -1.0443 7.8809

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2294 -81.5273 -74.2250 -17.6609 7.8611 3.6142

JOB |

Energies

Energy Value Units
SCF Done: -1227.43066255 Eh
Zero-point correction 0.100235 Eh
Thermal correction to Energy 0.109102 Eh
Thermal correction to Enthalpy 0.110046 Eh
Thermal correction to Gibbs Free Energy 0.064343 Eh
Sum of electronic and zero-point Energies -1227.330428 Eh
Sum of electronic and thermal Energies -1227.321561 Eh
Sum of electronic and thermal Enthalpies -1227.320617 Eh
Sum of electronic and thermal Free Energies -1227.366319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4068 2.4813 -1.0443 7.8809

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2294 -81.5273 -74.2250 -17.6609 7.8611 3.6142

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