GENERAL INFO

Title: /N_sulfonylguanidine n3-i1add-mix
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Sanchez Pladevall, Bruna
Formula: C16H27N3O2S
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

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: -1338.54297115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3565 10.5930 -2.6623 11.0063

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6613 -172.0789 -139.9284 13.0902 0.5023 -1.4818

JOB |

Energies

Energy Value Units
SCF Done: -1338.54297115 Eh
Zero-point correction 0.421199 Eh
Thermal correction to Energy 0.446873 Eh
Thermal correction to Enthalpy 0.447817 Eh
Thermal correction to Gibbs Free Energy 0.364700 Eh
Sum of electronic and zero-point Energies -1338.121773 Eh
Sum of electronic and thermal Energies -1338.096099 Eh
Sum of electronic and thermal Enthalpies -1338.095154 Eh
Sum of electronic and thermal Free Energies -1338.178271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3565 10.5930 -2.6623 11.0063

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6613 -172.0789 -139.9284 13.0902 0.5023 -1.4818

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