GENERAL INFO

Title: /DMSO SF5Staffane-TS-HF-DMSO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495286
Program: Gaussian 16 ES64L-G16RevC.01
Author: Vu, Tyson
Formula: C18H21F7OS
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: -1868.93479840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3536 -17.2324 -1.6585 17.3156

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0510 -221.2284 -166.0186 -26.9635 -2.3153 7.3884

JOB |

Energies

Energy Value Units
SCF Done: -1868.93479839 Eh
Zero-point correction 0.365394 Eh
Thermal correction to Energy 0.392667 Eh
Thermal correction to Enthalpy 0.393611 Eh
Thermal correction to Gibbs Free Energy 0.301596 Eh
Sum of electronic and zero-point Energies -1868.569404 Eh
Sum of electronic and thermal Energies -1868.542131 Eh
Sum of electronic and thermal Enthalpies -1868.541187 Eh
Sum of electronic and thermal Free Energies -1868.633202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3536 -17.2324 -1.6585 17.3156

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0510 -221.2284 -166.0187 -26.9635 -2.3153 7.3884

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