GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3sch2ch3 ch3sch2ch3-i_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33152
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H8IS
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: -528.965096862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1517 -1.6183 -0.0001 11.2685

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0542 -61.8040 -61.9650 10.3506 -0.0004 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -528.965096862 Eh
Zero-point correction 0.104662 Eh
Thermal correction to Energy 0.113400 Eh
Thermal correction to Enthalpy 0.114344 Eh
Thermal correction to Gibbs Free Energy 0.065823 Eh
Sum of electronic and zero-point Energies -528.860435 Eh
Sum of electronic and thermal Energies -528.851697 Eh
Sum of electronic and thermal Enthalpies -528.850753 Eh
Sum of electronic and thermal Free Energies -528.899274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1517 -1.6183 -0.0001 11.2685

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0542 -61.8040 -61.9650 10.3506 -0.0004 0.0002

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