GENERAL INFO

Title: /N_sulfonylguanidine n4-i1add-mix
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Sanchez Pladevall, Bruna
Formula: C16H16F3N3O2S
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: -1631.33000554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3900 -5.6303 1.5163 7.2987

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8470 -169.7686 -149.3755 -9.9894 1.9846 -4.7645

JOB |

Energies

Energy Value Units
SCF Done: -1631.33000554 Eh
Zero-point correction 0.307567 Eh
Thermal correction to Energy 0.332503 Eh
Thermal correction to Enthalpy 0.333447 Eh
Thermal correction to Gibbs Free Energy 0.248047 Eh
Sum of electronic and zero-point Energies -1631.022439 Eh
Sum of electronic and thermal Energies -1630.997503 Eh
Sum of electronic and thermal Enthalpies -1630.996559 Eh
Sum of electronic and thermal Free Energies -1631.081958 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3900 -5.6303 1.5163 7.2987

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8470 -169.7686 -149.3755 -9.9894 1.9846 -4.7645

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