GENERAL INFO

Title: /DMSO SF5BCP-TS-HF-DMSO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495282
Program: Gaussian 16 ES64L-G16RevC.01
Author: Vu, Tyson
Formula: C13H15F7OS
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: -1675.04361527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9073 -16.4250 -1.5289 16.7502

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8432 -180.6928 -131.2671 -48.9911 -7.5026 2.2343

JOB |

Energies

Energy Value Units
SCF Done: -1675.04361527 Eh
Zero-point correction 0.267488 Eh
Thermal correction to Energy 0.290418 Eh
Thermal correction to Enthalpy 0.291362 Eh
Thermal correction to Gibbs Free Energy 0.210491 Eh
Sum of electronic and zero-point Energies -1674.776128 Eh
Sum of electronic and thermal Energies -1674.753197 Eh
Sum of electronic and thermal Enthalpies -1674.752253 Eh
Sum of electronic and thermal Free Energies -1674.833124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9073 -16.4250 -1.5289 16.7502

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8433 -180.6928 -131.2671 -48.9911 -7.5026 2.2343

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