GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3oTs ch3Ts-oh_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33150
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C8H11O4S
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: -1010.79881108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.6717 -10.3729 1.3003 18.8385

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8332 -159.5886 -90.5723 27.6346 -4.5425 12.5314

JOB |

Energies

Energy Value Units
SCF Done: -1010.79881108 Eh
Zero-point correction 0.179541 Eh
Thermal correction to Energy 0.194453 Eh
Thermal correction to Enthalpy 0.195397 Eh
Thermal correction to Gibbs Free Energy 0.135524 Eh
Sum of electronic and zero-point Energies -1010.619270 Eh
Sum of electronic and thermal Energies -1010.604358 Eh
Sum of electronic and thermal Enthalpies -1010.603414 Eh
Sum of electronic and thermal Free Energies -1010.663287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.6717 -10.3729 1.3003 18.8385

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8332 -159.5886 -90.5723 27.6346 -4.5425 12.5314

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