GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3nch33 ch3nch33-sch3_6311+Gd_ch2cl2-3sp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33071
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C5H15NS
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

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: -652.579136893 Eh
Zero-point correction 0.201193 Eh
Thermal correction to Energy 0.210379 Eh
Thermal correction to Enthalpy 0.211323 Eh
Thermal correction to Gibbs Free Energy 0.165116 Eh
Sum of electronic and zero-point Energies -652.377944 Eh
Sum of electronic and thermal Energies -652.368758 Eh
Sum of electronic and thermal Enthalpies -652.367814 Eh
Sum of electronic and thermal Free Energies -652.414021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.9798 -0.1143 0.1578 21.9806

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6757 -54.5978 -54.6019 0.3148 -0.4194 0.0005

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