GENERAL INFO

Title: /N_sulfonylguanidine n4-ts2-mix
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Sanchez Pladevall, Bruna
Formula: C17H18F6N4O4S2
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: -2573.36326995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1222 5.9551 -1.0256 14.4467

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.7438 -196.2502 -191.8040 -11.1230 6.0543 2.9140

JOB |

Energies

Energy Value Units
SCF Done: -2573.36326995 Eh
Zero-point correction 0.359528 Eh
Thermal correction to Energy 0.392294 Eh
Thermal correction to Enthalpy 0.393239 Eh
Thermal correction to Gibbs Free Energy 0.289136 Eh
Sum of electronic and zero-point Energies -2573.003742 Eh
Sum of electronic and thermal Energies -2572.970976 Eh
Sum of electronic and thermal Enthalpies -2572.970031 Eh
Sum of electronic and thermal Free Energies -2573.074134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1222 5.9551 -1.0256 14.4467

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.7438 -196.2502 -191.8040 -11.1230 6.0543 2.9140

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