GENERAL INFO

Title: /N_sulfonylguanidine n1-i5-dcm
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Sanchez Pladevall, Bruna
Formula: C10H20F3N3O2S
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1405.22351340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7588 9.7856 0.3103 11.3586

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5417 -117.8492 -128.0778 -0.1123 -1.4568 -3.3814

JOB |

Energies

Energy Value Units
SCF Done: -1405.22351340 Eh
Zero-point correction 0.319973 Eh
Thermal correction to Energy 0.341615 Eh
Thermal correction to Enthalpy 0.342559 Eh
Thermal correction to Gibbs Free Energy 0.269832 Eh
Sum of electronic and zero-point Energies -1404.903541 Eh
Sum of electronic and thermal Energies -1404.881899 Eh
Sum of electronic and thermal Enthalpies -1404.880954 Eh
Sum of electronic and thermal Free Energies -1404.953681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7588 9.7856 0.3103 11.3586

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5417 -117.8492 -128.0778 -0.1123 -1.4568 -3.3814

Report data Creative Commons License
This HTML file Creative Commons License