GENERAL INFO

Title: /DCM/ch3-EG_LG_DCM ch3oTs_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32788
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C8H10O3S
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: -934.866000205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8579 -3.9464 2.9696 8.4512

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9733 -75.6640 -80.1444 8.7645 -5.7818 0.4468

JOB |

Energies

Energy Value Units
SCF Done: -934.866000205 Eh
Zero-point correction 0.169980 Eh
Thermal correction to Energy 0.182223 Eh
Thermal correction to Enthalpy 0.183167 Eh
Thermal correction to Gibbs Free Energy 0.129713 Eh
Sum of electronic and zero-point Energies -934.696020 Eh
Sum of electronic and thermal Energies -934.683778 Eh
Sum of electronic and thermal Enthalpies -934.682833 Eh
Sum of electronic and thermal Free Energies -934.736288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8579 -3.9464 2.9696 8.4512

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9733 -75.6640 -80.1444 8.7645 -5.7818 0.4468

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