GENERAL INFO

Title: /N_sulfonylguanidine n1-i2-mix
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29271
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 REACTANTS_MIX
Eps= 16.697000
Eps(inf)= 2.106500

JOB |

Energies

Energy Value Units
SCF Done: -1405.17618707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.3775 1.5855 4.5939 15.1766

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6608 -100.5569 -129.0261 -3.2799 -7.1687 -0.7443

JOB |

Energies

Energy Value Units
SCF Done: -1405.17618707 Eh
Zero-point correction 0.314727 Eh
Thermal correction to Energy 0.337860 Eh
Thermal correction to Enthalpy 0.338804 Eh
Thermal correction to Gibbs Free Energy 0.260469 Eh
Sum of electronic and zero-point Energies -1404.861460 Eh
Sum of electronic and thermal Energies -1404.838327 Eh
Sum of electronic and thermal Enthalpies -1404.837383 Eh
Sum of electronic and thermal Free Energies -1404.915718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.3775 1.5855 4.5939 15.1766

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6609 -100.5569 -129.0261 -3.2799 -7.1687 -0.7443

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