GENERAL INFO

Title: /DCM/TS_DCM ch3cn-Ts-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33356
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C9H10NO3S
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: -1 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: -1027.82430476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4145 -0.7488 -3.7726 9.2518

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4044 -98.4865 -117.2522 -14.4388 14.9540 6.2439

JOB |

Energies

Energy Value Units
SCF Done: -1027.82430476 Eh
Zero-point correction 0.174185 Eh
Thermal correction to Energy 0.189779 Eh
Thermal correction to Enthalpy 0.190723 Eh
Thermal correction to Gibbs Free Energy 0.126557 Eh
Sum of electronic and zero-point Energies -1027.650120 Eh
Sum of electronic and thermal Energies -1027.634526 Eh
Sum of electronic and thermal Enthalpies -1027.633582 Eh
Sum of electronic and thermal Free Energies -1027.697748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4145 -0.7488 -3.7726 9.2518

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4044 -98.4865 -117.2522 -14.4388 14.9540 6.2439

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