GENERAL INFO

Title: /N_sulfonylguanidine n4-i1add-dcm
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Sanchez Pladevall, Bruna
Formula: C16H16F3N3O2S
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: -1631.32842962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4037 -4.7610 1.8638 6.7479

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2437 -170.0740 -148.5370 -15.1921 3.3115 -3.1560

JOB |

Energies

Energy Value Units
SCF Done: -1631.32842962 Eh
Zero-point correction 0.307941 Eh
Thermal correction to Energy 0.332709 Eh
Thermal correction to Enthalpy 0.333654 Eh
Thermal correction to Gibbs Free Energy 0.249375 Eh
Sum of electronic and zero-point Energies -1631.020488 Eh
Sum of electronic and thermal Energies -1630.995720 Eh
Sum of electronic and thermal Enthalpies -1630.994776 Eh
Sum of electronic and thermal Free Energies -1631.079054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4037 -4.7610 1.8638 6.7479

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2437 -170.0740 -148.5370 -15.1921 3.3115 -3.1560

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