GENERAL INFO

Title: /DCM/TS_DCM ch3nch33-Ts-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33358
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C11H19NO3S
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: -1109.37909467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3329 0.8493 -6.5007 7.8585

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2620 -103.3842 -125.8476 -4.5400 -5.4419 1.7095

JOB |

Energies

Energy Value Units
SCF Done: -1109.37909467 Eh
Zero-point correction 0.291319 Eh
Thermal correction to Energy 0.309919 Eh
Thermal correction to Enthalpy 0.310864 Eh
Thermal correction to Gibbs Free Energy 0.242023 Eh
Sum of electronic and zero-point Energies -1109.087776 Eh
Sum of electronic and thermal Energies -1109.069175 Eh
Sum of electronic and thermal Enthalpies -1109.068231 Eh
Sum of electronic and thermal Free Energies -1109.137072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3329 0.8493 -6.5007 7.8585

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2620 -103.3842 -125.8476 -4.5400 -5.4419 1.7095

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