GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3och3 ch3och3-sch2ch3_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32922
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: -632.659694830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0749 -0.3446 0.0951 5.0874

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5672 -56.5932 -54.7658 7.8169 -0.1650 -0.0132

JOB |

Energies

Energy Value Units
SCF Done: -632.659694830 Eh
Zero-point correction 0.145419 Eh
Thermal correction to Energy 0.156034 Eh
Thermal correction to Enthalpy 0.156978 Eh
Thermal correction to Gibbs Free Energy 0.104454 Eh
Sum of electronic and zero-point Energies -632.514276 Eh
Sum of electronic and thermal Energies -632.503661 Eh
Sum of electronic and thermal Enthalpies -632.502717 Eh
Sum of electronic and thermal Free Energies -632.555241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0749 -0.3446 0.0950 5.0874

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5672 -56.5932 -54.7658 7.8169 -0.1650 -0.0132

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