GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3oTs ch3oTs-sch3_6311+Gd_ch2cl2-1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33131
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: -1373.12397466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6778 9.6337 -1.4695 14.4563

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5314 -103.5368 -108.9317 3.1609 -5.6153 3.0991

JOB |

Energies

Energy Value Units
SCF Done: -1373.12397466 Eh
Zero-point correction 0.207326 Eh
Thermal correction to Energy 0.224617 Eh
Thermal correction to Enthalpy 0.225561 Eh
Thermal correction to Gibbs Free Energy 0.157143 Eh
Sum of electronic and zero-point Energies -1372.916648 Eh
Sum of electronic and thermal Energies -1372.899358 Eh
Sum of electronic and thermal Enthalpies -1372.898414 Eh
Sum of electronic and thermal Free Energies -1372.966832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6778 9.6337 -1.4695 14.4563

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5314 -103.5368 -108.9317 3.1609 -5.6153 3.0991

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