GENERAL INFO

Title: /MeCN SF5BCP-TS-MeCN
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495297
Program: Gaussian 16 ES64L-G16RevC.01
Author: Vu, Tyson
Formula: C13H14F6OS
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: -1574.68305839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2928 -17.4463 -2.4608 17.6214

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0243 -177.9566 -124.3704 -60.0852 -5.6390 1.7332

JOB |

Energies

Energy Value Units
SCF Done: -1574.68305839 Eh
Zero-point correction 0.254607 Eh
Thermal correction to Energy 0.275296 Eh
Thermal correction to Enthalpy 0.276241 Eh
Thermal correction to Gibbs Free Energy 0.200891 Eh
Sum of electronic and zero-point Energies -1574.428451 Eh
Sum of electronic and thermal Energies -1574.407762 Eh
Sum of electronic and thermal Enthalpies -1574.406818 Eh
Sum of electronic and thermal Free Energies -1574.482168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2928 -17.4463 -2.4608 17.6214

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0243 -177.9566 -124.3704 -60.0852 -5.6390 1.7332

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