GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3oTs ch3Ts-cl_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33138
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C8H10ClO3S
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: -1395.26905281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.6338 -4.0291 -0.6665 20.0540

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6793 -145.3551 -97.2519 52.7854 -2.9862 5.4817

JOB |

Energies

Energy Value Units
SCF Done: -1395.26905281 Eh
Zero-point correction 0.170515 Eh
Thermal correction to Energy 0.185117 Eh
Thermal correction to Enthalpy 0.186061 Eh
Thermal correction to Gibbs Free Energy 0.124965 Eh
Sum of electronic and zero-point Energies -1395.098537 Eh
Sum of electronic and thermal Energies -1395.083936 Eh
Sum of electronic and thermal Enthalpies -1395.082992 Eh
Sum of electronic and thermal Free Energies -1395.144088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.6338 -4.0291 -0.6665 20.0540

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6793 -145.3551 -97.2519 52.7855 -2.9862 5.4817

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