GENERAL INFO

Title: /DMSO SF5BCP-35-DMSO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495279
Program: Gaussian 16 ES64L-G16RevC.01
Author: Vu, Tyson
Formula: C13H14F6OS
Calculation type: Geometry optimization Minimum
Method(s): wb97xd nosymm
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: -1574.74539172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3758 -2.9031 2.2352 5.7072

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8626 -141.8184 -125.4016 -7.7848 -6.4366 -9.9527

JOB |

Energies

Energy Value Units
SCF Done: -1574.74539172 Eh
Zero-point correction 0.262032 Eh
Thermal correction to Energy 0.280506 Eh
Thermal correction to Enthalpy 0.281450 Eh
Thermal correction to Gibbs Free Energy 0.210657 Eh
Sum of electronic and zero-point Energies -1574.483360 Eh
Sum of electronic and thermal Energies -1574.464886 Eh
Sum of electronic and thermal Enthalpies -1574.463942 Eh
Sum of electronic and thermal Free Energies -1574.534735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3758 -2.9031 2.2352 5.7072

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8626 -141.8184 -125.4016 -7.7848 -6.4366 -9.9527

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