GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3oTs ch3Ts-och3_6311+Gd_ch2cl2-1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33134
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C9H13O4S
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: -1050.11198880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6621 -9.5027 0.9309 9.9123

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3395 -132.9609 -95.4374 -29.4565 0.6325 3.5680

JOB |

Energies

Energy Value Units
SCF Done: -1050.11198880 Eh
Zero-point correction 0.207456 Eh
Thermal correction to Energy 0.223207 Eh
Thermal correction to Enthalpy 0.224151 Eh
Thermal correction to Gibbs Free Energy 0.161243 Eh
Sum of electronic and zero-point Energies -1049.904533 Eh
Sum of electronic and thermal Energies -1049.888782 Eh
Sum of electronic and thermal Enthalpies -1049.887838 Eh
Sum of electronic and thermal Free Energies -1049.950746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6621 -9.5027 0.9309 9.9123

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3395 -132.9609 -95.4374 -29.4565 0.6325 3.5680

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