GENERAL INFO

Title: ch3nh3-sch2ch3-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35187
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H11NS
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: -573.917245240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5867 3.8412 -5.2913 13.3043

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3646 -46.1515 -49.9040 7.9698 -11.6471 4.1267

JOB |

Energies

Energy Value Units
SCF Done: -573.917245240 Eh
Zero-point correction 0.141675 Eh
Thermal correction to Energy 0.150692 Eh
Thermal correction to Enthalpy 0.151636 Eh
Thermal correction to Gibbs Free Energy 0.106476 Eh
Sum of electronic and zero-point Energies -573.775570 Eh
Sum of electronic and thermal Energies -573.766553 Eh
Sum of electronic and thermal Enthalpies -573.765609 Eh
Sum of electronic and thermal Free Energies -573.810769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5867 3.8412 -5.2914 13.3043

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3646 -46.1515 -49.9040 7.9698 -11.6471 4.1267

Report data Creative Commons License
This HTML file Creative Commons License