GENERAL INFO

Title: /N_sulfonylguanidine n1-i1add-dcm
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29207
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: -1405.19545168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5861 -0.5455 -1.2364 8.6918

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8573 -116.3184 -121.5452 2.2969 -6.6998 4.4789

JOB |

Energies

Energy Value Units
SCF Done: -1405.19545168 Eh
Zero-point correction 0.315359 Eh
Thermal correction to Energy 0.338576 Eh
Thermal correction to Enthalpy 0.339520 Eh
Thermal correction to Gibbs Free Energy 0.259633 Eh
Sum of electronic and zero-point Energies -1404.880093 Eh
Sum of electronic and thermal Energies -1404.856876 Eh
Sum of electronic and thermal Enthalpies -1404.855932 Eh
Sum of electronic and thermal Free Energies -1404.935819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5861 -0.5455 -1.2364 8.6918

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8573 -116.3184 -121.5452 2.2969 -6.6998 4.4789

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