GENERAL INFO

Title: /N_sulfonylguanidine n4-i4-dcm
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Sanchez Pladevall, Bruna
Formula: C17H18F6N4O4S2
Calculation type: Geometry optimization TS
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -2573.36240640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.9187 6.1402 1.0029 17.0913

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.6078 -186.7043 -196.8168 11.1402 5.5560 -3.8076

JOB |

Energies

Energy Value Units
SCF Done: -2573.36240640 Eh
Zero-point correction 0.363855 Eh
Thermal correction to Energy 0.396785 Eh
Thermal correction to Enthalpy 0.397729 Eh
Thermal correction to Gibbs Free Energy 0.294552 Eh
Sum of electronic and zero-point Energies -2572.998552 Eh
Sum of electronic and thermal Energies -2572.965621 Eh
Sum of electronic and thermal Enthalpies -2572.964677 Eh
Sum of electronic and thermal Free Energies -2573.067855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.9187 6.1402 1.0029 17.0913

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.6078 -186.7043 -196.8168 11.1402 5.5560 -3.8076

Report data Creative Commons License
This HTML file Creative Commons License