GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3oTs ch3Ts-och2ch3_6311+Gd_ch2cl2_1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33129
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C10H15O4S
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

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: -1089.44044753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3594 0.8319 -13.6860 17.1848

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1565 -109.5227 -189.1617 -6.7953 -8.7765 17.3330

JOB |

Energies

Energy Value Units
SCF Done: -1089.44044753 Eh
Zero-point correction 0.236059 Eh
Thermal correction to Energy 0.254006 Eh
Thermal correction to Enthalpy 0.254950 Eh
Thermal correction to Gibbs Free Energy 0.185468 Eh
Sum of electronic and zero-point Energies -1089.204389 Eh
Sum of electronic and thermal Energies -1089.186442 Eh
Sum of electronic and thermal Enthalpies -1089.185498 Eh
Sum of electronic and thermal Free Energies -1089.254980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3594 0.8319 -13.6860 17.1848

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1565 -109.5227 -189.1617 -6.7953 -8.7765 17.3330

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