GENERAL INFO

Title: /N_sulfonylguanidine n3-i4-dcm
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Sanchez Pladevall, Bruna
Formula: C23H36N4O4S2
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

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: -2213.92092450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6953 -0.1941 5.8934 8.1979

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6084 -247.3516 -200.8689 -28.3602 2.2483 9.0217

JOB |

Energies

Energy Value Units
SCF Done: -2213.92092450 Eh
Zero-point correction 0.585011 Eh
Thermal correction to Energy 0.620527 Eh
Thermal correction to Enthalpy 0.621471 Eh
Thermal correction to Gibbs Free Energy 0.517391 Eh
Sum of electronic and zero-point Energies -2213.335913 Eh
Sum of electronic and thermal Energies -2213.300397 Eh
Sum of electronic and thermal Enthalpies -2213.299453 Eh
Sum of electronic and thermal Free Energies -2213.403534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6953 -0.1941 5.8934 8.1979

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6084 -247.3516 -200.8689 -28.3602 2.2483 9.0217

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