GENERAL INFO

Title: /N_sulfonylguanidine sa-ptol-mix
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Sanchez Pladevall, Bruna
Formula: C7H9NO2S
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: -875.353076211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6571 -0.6172 4.3739 6.4187

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5591 -71.2926 -73.0976 3.1356 -12.6661 -0.1009

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Energies

Energy Value Units
SCF Done: -875.353076211 Eh
Zero-point correction 0.156917 Eh
Thermal correction to Energy 0.167737 Eh
Thermal correction to Enthalpy 0.168681 Eh
Thermal correction to Gibbs Free Energy 0.119157 Eh
Sum of electronic and zero-point Energies -875.196160 Eh
Sum of electronic and thermal Energies -875.185339 Eh
Sum of electronic and thermal Enthalpies -875.184395 Eh
Sum of electronic and thermal Free Energies -875.233919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6571 -0.6172 4.3739 6.4187

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5591 -71.2926 -73.0976 3.1356 -12.6661 -0.1009

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