GENERAL INFO

Title: /Figure S9/Single_points Sulfoxide
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494542
Program: Gaussian 16 ES64L-G16RevA.03
Author: Roca Sanchez, Izan: Luis Luis, Josep Maria: Romero Garcia, Maria Isabel
Formula: C2H6OS
Calculation type: Geometry optimization Minimum
Method(s): wB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group CS NOp 2

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Ethanol
Eps= 24.852000
Eps(inf)= 1.852593

JOB |

Energies

Energy Value Units
SCF Done: -553.251909860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6367 -4.5612 -0.0000 5.8335

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.6351 -33.7780 -27.0836 -2.6148 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -553.251909860 Eh
Zero-point correction 0.080106 Eh
Thermal correction to Energy 0.085553 Eh
Thermal correction to Enthalpy 0.086498 Eh
Thermal correction to Gibbs Free Energy 0.052039 Eh
Sum of electronic and zero-point Energies -553.171804 Eh
Sum of electronic and thermal Energies -553.166356 Eh
Sum of electronic and thermal Enthalpies -553.165412 Eh
Sum of electronic and thermal Free Energies -553.199871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6367 -4.5612 0.0000 5.8335

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.6351 -33.7780 -27.0836 -2.6148 -0.0000 -0.0000

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