GENERAL INFO

Title: /N_sulfonylguanidine n1-i2-dcm
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Sanchez Pladevall, Bruna
Formula: C10H20F3N3O2S
Calculation type: Geometry optimization Minimum
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: -1405.17422713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.0448 1.6837 4.4167 14.8189

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0614 -100.9152 -128.9396 -3.6404 -6.9803 -0.8580

JOB |

Energies

Energy Value Units
SCF Done: -1405.17422713 Eh
Zero-point correction 0.314930 Eh
Thermal correction to Energy 0.337972 Eh
Thermal correction to Enthalpy 0.338916 Eh
Thermal correction to Gibbs Free Energy 0.261031 Eh
Sum of electronic and zero-point Energies -1404.859297 Eh
Sum of electronic and thermal Energies -1404.836255 Eh
Sum of electronic and thermal Enthalpies -1404.835311 Eh
Sum of electronic and thermal Free Energies -1404.913196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.0448 1.6837 4.4167 14.8189

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0614 -100.9152 -128.9396 -3.6404 -6.9803 -0.8580

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