GENERAL INFO

Title: /DMSO SF5Staffane-36-DMSO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495283
Program: Gaussian 16 ES64L-G16RevC.01
Author: Vu, Tyson
Formula: C18H20F6OS
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: -1768.63416236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6955 -2.4845 5.2495 5.8492

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1300 -167.4418 -174.5071 -11.9345 16.3360 12.8695

JOB |

Energies

Energy Value Units
SCF Done: -1768.63416236 Eh
Zero-point correction 0.359677 Eh
Thermal correction to Energy 0.382511 Eh
Thermal correction to Enthalpy 0.383455 Eh
Thermal correction to Gibbs Free Energy 0.301880 Eh
Sum of electronic and zero-point Energies -1768.274486 Eh
Sum of electronic and thermal Energies -1768.251651 Eh
Sum of electronic and thermal Enthalpies -1768.250707 Eh
Sum of electronic and thermal Free Energies -1768.332283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6955 -2.4845 5.2495 5.8492

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1300 -167.4418 -174.5071 -11.9345 16.3360 12.8695

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