GENERAL INFO

Title: 25__f_cnmetriazole_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477972
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C4H5BF2N4
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: -598.955276083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9237 5.4558 -2.7368 7.8421

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9491 -86.8161 -70.0128 -8.1721 3.2144 10.4990

JOB |

Energies

Energy Value Units
SCF Done: -598.955276083 Eh
Zero-point correction 0.101543 Eh
Thermal correction to Energy 0.111502 Eh
Thermal correction to Enthalpy 0.112446 Eh
Thermal correction to Gibbs Free Energy 0.064983 Eh
Sum of electronic and zero-point Energies -598.853733 Eh
Sum of electronic and thermal Energies -598.843774 Eh
Sum of electronic and thermal Enthalpies -598.842830 Eh
Sum of electronic and thermal Free Energies -598.890293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9237 5.4558 -2.7368 7.8421

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9491 -86.8161 -70.0128 -8.1721 3.2144 10.4990

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