GENERAL INFO

Title: /DMSO SF5BCP-TS-DMSO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495281
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: -1574.68344804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3038 -17.4902 -2.4684 17.6661

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1765 -178.2599 -124.3974 -60.4053 -5.6633 1.7446

JOB |

Energies

Energy Value Units
SCF Done: -1574.68344804 Eh
Zero-point correction 0.254558 Eh
Thermal correction to Energy 0.275273 Eh
Thermal correction to Enthalpy 0.276217 Eh
Thermal correction to Gibbs Free Energy 0.200631 Eh
Sum of electronic and zero-point Energies -1574.428890 Eh
Sum of electronic and thermal Energies -1574.408175 Eh
Sum of electronic and thermal Enthalpies -1574.407231 Eh
Sum of electronic and thermal Free Energies -1574.482817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3038 -17.4902 -2.4684 17.6661

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1765 -178.2600 -124.3974 -60.4053 -5.6633 1.7446

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