GENERAL INFO

Title: /N_sulfonylguanidine n1-i4-dcm
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Sanchez Pladevall, Bruna
Formula: C11H22F6N4O4S2
Calculation type: Geometry optimization Minimum
Method(s): wb97xD - 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: -2347.23713589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.8898 5.3634 0.9163 14.9175

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9708 -181.5097 -165.3947 -24.7983 7.1404 5.1118

JOB |

Energies

Energy Value Units
SCF Done: -2347.23713589 Eh
Zero-point correction 0.372513 Eh
Thermal correction to Energy 0.403072 Eh
Thermal correction to Enthalpy 0.404016 Eh
Thermal correction to Gibbs Free Energy 0.309778 Eh
Sum of electronic and zero-point Energies -2346.864623 Eh
Sum of electronic and thermal Energies -2346.834064 Eh
Sum of electronic and thermal Enthalpies -2346.833120 Eh
Sum of electronic and thermal Free Energies -2346.927358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.8898 5.3634 0.9163 14.9175

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9708 -181.5097 -165.3947 -24.7983 7.1404 5.1117

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