GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3nch33 ch3nch33-sch2ch3_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33076
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C6H17NS
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: -691.906708959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.9888 2.5720 0.2462 22.1401

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3147 -63.5377 -61.2958 -3.0500 -0.5934 -0.0810

JOB |

Energies

Energy Value Units
SCF Done: -691.906708959 Eh
Zero-point correction 0.230121 Eh
Thermal correction to Energy 0.241183 Eh
Thermal correction to Enthalpy 0.242127 Eh
Thermal correction to Gibbs Free Energy 0.190632 Eh
Sum of electronic and zero-point Energies -691.676588 Eh
Sum of electronic and thermal Energies -691.665526 Eh
Sum of electronic and thermal Enthalpies -691.664582 Eh
Sum of electronic and thermal Free Energies -691.716077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.9888 2.5720 0.2462 22.1401

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3147 -63.5377 -61.2958 -3.0500 -0.5934 -0.0810

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