GENERAL INFO

Title: /N_sulfonylguanidine n3-ts1-mix
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Sanchez Pladevall, Bruna
Formula: C16H27N3O2S
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: -1338.50337167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1700 13.4557 6.6666 15.3475

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7923 -161.9277 -140.3490 13.4942 -3.1220 -19.1036

JOB |

Energies

Energy Value Units
SCF Done: -1338.50337167 Eh
Zero-point correction 0.420842 Eh
Thermal correction to Energy 0.445516 Eh
Thermal correction to Enthalpy 0.446461 Eh
Thermal correction to Gibbs Free Energy 0.367087 Eh
Sum of electronic and zero-point Energies -1338.082529 Eh
Sum of electronic and thermal Energies -1338.057855 Eh
Sum of electronic and thermal Enthalpies -1338.056911 Eh
Sum of electronic and thermal Free Energies -1338.136285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1700 13.4557 6.6666 15.3475

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7923 -161.9277 -140.3490 13.4942 -3.1220 -19.1036

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