GENERAL INFO

Title: /Figure S9/Optimization_frequencies Sulfoxide
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494531
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): b3lyp - Grimme-D3(BJ)
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

JOB |

Energies

Energy Value Units
SCF Done: -552.969056082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6289 -2.8302 0.0000 3.8628

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.1916 -34.0346 -28.9424 -2.3957 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -552.969056082 Eh
Zero-point correction 0.078624 Eh
Thermal correction to Energy 0.084331 Eh
Thermal correction to Enthalpy 0.085275 Eh
Thermal correction to Gibbs Free Energy 0.050256 Eh
Sum of electronic and zero-point Energies -552.890432 Eh
Sum of electronic and thermal Energies -552.884725 Eh
Sum of electronic and thermal Enthalpies -552.883781 Eh
Sum of electronic and thermal Free Energies -552.918800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6289 -2.8302 -0.0000 3.8628

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.1916 -34.0346 -28.9424 -2.3957 0.0000 0.0000

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