GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3sch3 ch3sch3-och2ch3_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33005
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H11OS
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: -632.638441207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8713 5.7743 0.3198 12.3138

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2422 -56.7428 -53.3477 4.7815 0.0011 0.0456

JOB |

Energies

Energy Value Units
SCF Done: -632.638441207 Eh
Zero-point correction 0.141634 Eh
Thermal correction to Energy 0.152388 Eh
Thermal correction to Enthalpy 0.153332 Eh
Thermal correction to Gibbs Free Energy 0.101681 Eh
Sum of electronic and zero-point Energies -632.496807 Eh
Sum of electronic and thermal Energies -632.486053 Eh
Sum of electronic and thermal Enthalpies -632.485109 Eh
Sum of electronic and thermal Free Energies -632.536760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8713 5.7743 0.3198 12.3138

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2422 -56.7428 -53.3477 4.7815 0.0011 0.0456

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