GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3nch33 ch3nch33-sh_6311+Gd_ch2cl2-1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33073
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H13NS
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: 0 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: -613.270473631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-22.4239 -0.0916 0.1138 22.4244

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3453 -48.2911 -48.2985 -0.5044 0.6764 -0.0057

JOB |

Energies

Energy Value Units
SCF Done: -613.270473631 Eh
Zero-point correction 0.170955 Eh
Thermal correction to Energy 0.179619 Eh
Thermal correction to Enthalpy 0.180563 Eh
Thermal correction to Gibbs Free Energy 0.137194 Eh
Sum of electronic and zero-point Energies -613.099519 Eh
Sum of electronic and thermal Energies -613.090855 Eh
Sum of electronic and thermal Enthalpies -613.089911 Eh
Sum of electronic and thermal Free Energies -613.133280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-22.4239 -0.0916 0.1138 22.4244

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3453 -48.2911 -48.2985 -0.5044 0.6764 -0.0057

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