GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3sch3 ch3sch3-oTs_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33004
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C9H13O3S2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1373.17672930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2772 4.3200 0.5935 8.4837

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9872 -103.8806 -114.7710 8.7824 -2.1614 -1.2146

JOB |

Energies

Energy Value Units
SCF Done: -1373.17672930 Eh
Zero-point correction 0.206578 Eh
Thermal correction to Energy 0.223752 Eh
Thermal correction to Enthalpy 0.224696 Eh
Thermal correction to Gibbs Free Energy 0.155826 Eh
Sum of electronic and zero-point Energies -1372.970152 Eh
Sum of electronic and thermal Energies -1372.952977 Eh
Sum of electronic and thermal Enthalpies -1372.952033 Eh
Sum of electronic and thermal Free Energies -1373.020903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2772 4.3200 0.5935 8.4837

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9872 -103.8806 -114.7710 8.7824 -2.1614 -1.2146

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