GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3sch2ch3 ch3sch2ch3-och3_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33159
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H11OS
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: -632.633837174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.4464 1.1144 0.3570 16.4879

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7709 -52.6853 -52.9673 9.8582 -1.5400 0.0803

JOB |

Energies

Energy Value Units
SCF Done: -632.633837174 Eh
Zero-point correction 0.141370 Eh
Thermal correction to Energy 0.152481 Eh
Thermal correction to Enthalpy 0.153426 Eh
Thermal correction to Gibbs Free Energy 0.100525 Eh
Sum of electronic and zero-point Energies -632.492468 Eh
Sum of electronic and thermal Energies -632.481356 Eh
Sum of electronic and thermal Enthalpies -632.480412 Eh
Sum of electronic and thermal Free Energies -632.533312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.4464 1.1144 0.3570 16.4879

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7709 -52.6853 -52.9673 9.8582 -1.5400 0.0803

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