GENERAL INFO

Title: /DCM/TS_DCM ch3nch33-sch2ch3-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33225
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C6H17NS
Calculation type: Geometry optimization TS
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

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: -691.877024624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2261 4.0704 -4.9448 12.9245

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5356 -65.1598 -67.8040 9.0024 -10.7109 4.2692

JOB |

Energies

Energy Value Units
SCF Done: -691.877024624 Eh
Zero-point correction 0.226543 Eh
Thermal correction to Energy 0.239002 Eh
Thermal correction to Enthalpy 0.239947 Eh
Thermal correction to Gibbs Free Energy 0.186338 Eh
Sum of electronic and zero-point Energies -691.650482 Eh
Sum of electronic and thermal Energies -691.638022 Eh
Sum of electronic and thermal Enthalpies -691.637078 Eh
Sum of electronic and thermal Free Energies -691.690686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2261 4.0704 -4.9448 12.9245

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5356 -65.1598 -67.8040 9.0024 -10.7109 4.2692

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