GENERAL INFO

Title: /N_sulfonylguanidine n2-ts2-dcm
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Sanchez Pladevall, Bruna
Formula: C21H32N4O4S2
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: -2135.29903055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5767 -4.0190 8.2461 9.1915

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5571 -221.3932 -205.6693 32.8263 6.8861 -1.6314

JOB |

Energies

Energy Value Units
SCF Done: -2135.29903055 Eh
Zero-point correction 0.523541 Eh
Thermal correction to Energy 0.556570 Eh
Thermal correction to Enthalpy 0.557514 Eh
Thermal correction to Gibbs Free Energy 0.457122 Eh
Sum of electronic and zero-point Energies -2134.775490 Eh
Sum of electronic and thermal Energies -2134.742461 Eh
Sum of electronic and thermal Enthalpies -2134.741517 Eh
Sum of electronic and thermal Free Energies -2134.841908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5767 -4.0190 8.2461 9.1915

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5571 -221.3932 -205.6693 32.8263 6.8861 -1.6314

Report data Creative Commons License
This HTML file Creative Commons License