GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3sch2ch3 ch3sch2ch3-oTs_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33157
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C10H15O3S2
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: -1412.50458155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9477 4.4354 0.2081 8.2454

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0583 -110.5147 -121.6229 0.9581 -4.4921 0.4421

JOB |

Energies

Energy Value Units
SCF Done: -1412.50458155 Eh
Zero-point correction 0.235733 Eh
Thermal correction to Energy 0.253838 Eh
Thermal correction to Enthalpy 0.254782 Eh
Thermal correction to Gibbs Free Energy 0.185512 Eh
Sum of electronic and zero-point Energies -1412.268848 Eh
Sum of electronic and thermal Energies -1412.250744 Eh
Sum of electronic and thermal Enthalpies -1412.249800 Eh
Sum of electronic and thermal Free Energies -1412.319070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9477 4.4354 0.2081 8.2454

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0583 -110.5147 -121.6229 0.9581 -4.4921 0.4421

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