GENERAL INFO

Title: /N_sulfonylguanidine n4-ts1-dcm
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Sanchez Pladevall, Bruna
Formula: C16H16F3N3O2S
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

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: -1631.29664041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5723 -13.1372 2.5081 13.4666

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4672 -170.6703 -155.9426 4.4258 0.8551 10.7188

JOB |

Energies

Energy Value Units
SCF Done: -1631.29664041 Eh
Zero-point correction 0.306899 Eh
Thermal correction to Energy 0.330876 Eh
Thermal correction to Enthalpy 0.331820 Eh
Thermal correction to Gibbs Free Energy 0.248624 Eh
Sum of electronic and zero-point Energies -1630.989742 Eh
Sum of electronic and thermal Energies -1630.965764 Eh
Sum of electronic and thermal Enthalpies -1630.964820 Eh
Sum of electronic and thermal Free Energies -1631.048016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5723 -13.1372 2.5081 13.4666

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4672 -170.6703 -155.9426 4.4258 0.8551 10.7188

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