GENERAL INFO

Title: /N_sulfonylguanidine n2-i2-mix
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Sanchez Pladevall, Bruna
Formula: C14H23N3O2S
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: -1259.88705652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7123 15.1275 -3.2602 15.7108

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4446 -155.7813 -122.5993 6.5993 8.4929 7.6679

JOB |

Energies

Energy Value Units
SCF Done: -1259.88705652 Eh
Zero-point correction 0.363991 Eh
Thermal correction to Energy 0.387172 Eh
Thermal correction to Enthalpy 0.388116 Eh
Thermal correction to Gibbs Free Energy 0.309872 Eh
Sum of electronic and zero-point Energies -1259.523065 Eh
Sum of electronic and thermal Energies -1259.499884 Eh
Sum of electronic and thermal Enthalpies -1259.498940 Eh
Sum of electronic and thermal Free Energies -1259.577185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7123 15.1275 -3.2602 15.7108

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4446 -155.7813 -122.5993 6.5993 8.4929 7.6679

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