GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3oTs ch3oTs-nch33_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33144
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C11H19NO3S
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: 0 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: -1109.39725949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5902 0.2417 1.7203 5.8539

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0236 -102.8489 -104.7812 -2.3648 -3.2742 -0.3203

JOB |

Energies

Energy Value Units
SCF Done: -1109.39725949 Eh
Zero-point correction 0.290872 Eh
Thermal correction to Energy 0.309032 Eh
Thermal correction to Enthalpy 0.309976 Eh
Thermal correction to Gibbs Free Energy 0.240616 Eh
Sum of electronic and zero-point Energies -1109.106387 Eh
Sum of electronic and thermal Energies -1109.088228 Eh
Sum of electronic and thermal Enthalpies -1109.087284 Eh
Sum of electronic and thermal Free Energies -1109.156643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5902 0.2417 1.7203 5.8539

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0236 -102.8489 -104.7812 -2.3648 -3.2742 -0.3203

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