GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3och2ch3 ch3och2ch3-sh_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33053
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H9OS
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: -593.354702537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.6519 -1.0510 0.0177 15.6871

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6831 -49.4613 -48.2828 5.5938 0.1324 -0.0135

JOB |

Energies

Energy Value Units
SCF Done: -593.354702537 Eh
Zero-point correction 0.114634 Eh
Thermal correction to Energy 0.124119 Eh
Thermal correction to Enthalpy 0.125063 Eh
Thermal correction to Gibbs Free Energy 0.078079 Eh
Sum of electronic and zero-point Energies -593.240068 Eh
Sum of electronic and thermal Energies -593.230584 Eh
Sum of electronic and thermal Enthalpies -593.229640 Eh
Sum of electronic and thermal Free Energies -593.276624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.6519 -1.0510 0.0177 15.6871

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6831 -49.4613 -48.2828 5.5938 0.1324 -0.0135

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