GENERAL INFO

Title: /N_sulfonylguanidine n1-i3-dcm
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29233
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: -1405.19869286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7867 1.6004 -0.3931 6.9839

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5785 -122.6530 -122.4136 8.0197 -1.1378 2.1824

JOB |

Energies

Energy Value Units
SCF Done: -1405.19869286 Eh
Zero-point correction 0.319592 Eh
Thermal correction to Energy 0.341116 Eh
Thermal correction to Enthalpy 0.342061 Eh
Thermal correction to Gibbs Free Energy 0.269626 Eh
Sum of electronic and zero-point Energies -1404.879101 Eh
Sum of electronic and thermal Energies -1404.857577 Eh
Sum of electronic and thermal Enthalpies -1404.856632 Eh
Sum of electronic and thermal Free Energies -1404.929067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7867 1.6004 -0.3931 6.9839

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5785 -122.6530 -122.4136 8.0197 -1.1378 2.1824

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