GENERAL INFO

Title: /N_sulfonylguanidine n3-i2-dcm
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Sanchez Pladevall, Bruna
Formula: C16H27N3O2S
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: -1338.50247051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8281 6.6690 10.9792 14.5478

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0712 -135.7702 -156.4478 -8.3385 -5.5550 -14.9626

JOB |

Energies

Energy Value Units
SCF Done: -1338.50247051 Eh
Zero-point correction 0.420386 Eh
Thermal correction to Energy 0.445857 Eh
Thermal correction to Enthalpy 0.446801 Eh
Thermal correction to Gibbs Free Energy 0.364620 Eh
Sum of electronic and zero-point Energies -1338.082084 Eh
Sum of electronic and thermal Energies -1338.056614 Eh
Sum of electronic and thermal Enthalpies -1338.055670 Eh
Sum of electronic and thermal Free Energies -1338.137851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8281 6.6690 10.9792 14.5478

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0712 -135.7702 -156.4478 -8.3385 -5.5550 -14.9626

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