GENERAL INFO

Title: /DCM/TS_DCM ch3nch33-sch3-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33349
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C5H15NS
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: -652.550099772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1875 4.0504 -4.8963 12.8663

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6869 -58.4529 -60.9854 9.0815 -10.6368 4.1272

JOB |

Energies

Energy Value Units
SCF Done: -652.550099772 Eh
Zero-point correction 0.197879 Eh
Thermal correction to Energy 0.209115 Eh
Thermal correction to Enthalpy 0.210059 Eh
Thermal correction to Gibbs Free Energy 0.160434 Eh
Sum of electronic and zero-point Energies -652.352220 Eh
Sum of electronic and thermal Energies -652.340985 Eh
Sum of electronic and thermal Enthalpies -652.340040 Eh
Sum of electronic and thermal Free Energies -652.389666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1875 4.0504 -4.8963 12.8663

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6869 -58.4529 -60.9854 9.0815 -10.6368 4.1272

Report data Creative Commons License
This HTML file Creative Commons License