GENERAL INFO

Title: /DMSO SF5Staffane-TS-DMSO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495285
Program: Gaussian 16 ES64L-G16RevC.01
Author: Vu, Tyson
Formula: C18H20F6OS
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: -1768.57419543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5048 -10.4640 14.7295 18.0751

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1900 -190.0806 -241.1582 -24.4637 36.1117 52.9633

JOB |

Energies

Energy Value Units
SCF Done: -1768.57419543 Eh
Zero-point correction 0.352465 Eh
Thermal correction to Energy 0.377539 Eh
Thermal correction to Enthalpy 0.378483 Eh
Thermal correction to Gibbs Free Energy 0.291348 Eh
Sum of electronic and zero-point Energies -1768.221730 Eh
Sum of electronic and thermal Energies -1768.196656 Eh
Sum of electronic and thermal Enthalpies -1768.195712 Eh
Sum of electronic and thermal Free Energies -1768.282847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5048 -10.4640 14.7295 18.0751

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1900 -190.0805 -241.1582 -24.4637 36.1117 52.9633

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