GENERAL INFO

Title: /N_sulfonylguanidine sa-cf3-mix
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Sanchez Pladevall, Bruna
Formula: CH2F3NO2S
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: -942.011418068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5611 4.5734 -0.0011 4.8325

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8364 -49.4569 -54.8756 9.3119 -0.0016 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -942.011418068 Eh
Zero-point correction 0.051347 Eh
Thermal correction to Energy 0.059431 Eh
Thermal correction to Enthalpy 0.060375 Eh
Thermal correction to Gibbs Free Energy 0.018249 Eh
Sum of electronic and zero-point Energies -941.960071 Eh
Sum of electronic and thermal Energies -941.951987 Eh
Sum of electronic and thermal Enthalpies -941.951043 Eh
Sum of electronic and thermal Free Energies -941.993169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5611 4.5734 -0.0011 4.8325

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8364 -49.4569 -54.8756 9.3119 -0.0016 -0.0024

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