GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3sch3 ch3sch3-och3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33013
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: -593.306854827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.6650 1.3132 -0.4837 13.7365

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1359 -44.1883 -46.4949 -7.4044 -1.8180 -0.0956

JOB |

Energies

Energy Value Units
SCF Done: -593.306854827 Eh
Zero-point correction 0.112759 Eh
Thermal correction to Energy 0.122513 Eh
Thermal correction to Enthalpy 0.123457 Eh
Thermal correction to Gibbs Free Energy 0.074504 Eh
Sum of electronic and zero-point Energies -593.194095 Eh
Sum of electronic and thermal Energies -593.184342 Eh
Sum of electronic and thermal Enthalpies -593.183397 Eh
Sum of electronic and thermal Free Energies -593.232351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.6650 1.3132 -0.4837 13.7365

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1359 -44.1883 -46.4949 -7.4044 -1.8180 -0.0956

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