GENERAL INFO

Title: /N_sulfonylguanidine n3-ts2-mix
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Sanchez Pladevall, Bruna
Formula: C23H36N4O4S2
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: -2213.90651920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7310 -4.6297 8.1902 9.4365

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5053 -237.5553 -218.9326 28.8418 6.9634 -6.5148

JOB |

Energies

Energy Value Units
SCF Done: -2213.90651920 Eh
Zero-point correction 0.581335 Eh
Thermal correction to Energy 0.616154 Eh
Thermal correction to Enthalpy 0.617098 Eh
Thermal correction to Gibbs Free Energy 0.515634 Eh
Sum of electronic and zero-point Energies -2213.325184 Eh
Sum of electronic and thermal Energies -2213.290365 Eh
Sum of electronic and thermal Enthalpies -2213.289421 Eh
Sum of electronic and thermal Free Energies -2213.390885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7310 -4.6297 8.1902 9.4365

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5053 -237.5553 -218.9326 28.8418 6.9634 -6.5148

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