GENERAL INFO

Title: /N_sulfonylguanidine n1-ts2-dcm
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Sanchez Pladevall, Bruna
Formula: C11H22F6N4O4S2
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -2347.21676751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5231 5.2446 -1.5619 13.6665

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8626 -179.7504 -169.8557 -21.9542 1.7045 -1.5137

JOB |

Energies

Energy Value Units
SCF Done: -2347.21676751 Eh
Zero-point correction 0.369540 Eh
Thermal correction to Energy 0.399747 Eh
Thermal correction to Enthalpy 0.400691 Eh
Thermal correction to Gibbs Free Energy 0.307453 Eh
Sum of electronic and zero-point Energies -2346.847227 Eh
Sum of electronic and thermal Energies -2346.817020 Eh
Sum of electronic and thermal Enthalpies -2346.816076 Eh
Sum of electronic and thermal Free Energies -2346.909315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5231 5.2446 -1.5619 13.6665

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8626 -179.7504 -169.8557 -21.9542 1.7045 -1.5137

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