GENERAL INFO

Title: /N_sulfonylguanidine n1-ts1-mix
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Sanchez Pladevall, Bruna
Formula: C10H20F3N3O2S
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent REACTANTS_MIX
Eps= 16.697000
Eps(inf)= 2.106500

JOB |

Energies

Energy Value Units
SCF Done: -1405.17002810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7431 -2.3769 3.0851 12.3720

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8548 -105.6017 -126.0662 3.7336 -5.7651 3.2449

JOB |

Energies

Energy Value Units
SCF Done: -1405.17002810 Eh
Zero-point correction 0.315522 Eh
Thermal correction to Energy 0.337699 Eh
Thermal correction to Enthalpy 0.338643 Eh
Thermal correction to Gibbs Free Energy 0.263792 Eh
Sum of electronic and zero-point Energies -1404.854506 Eh
Sum of electronic and thermal Energies -1404.832329 Eh
Sum of electronic and thermal Enthalpies -1404.831385 Eh
Sum of electronic and thermal Free Energies -1404.906236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7431 -2.3769 3.0851 12.3720

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8548 -105.6018 -126.0662 3.7337 -5.7651 3.2449

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