GENERAL INFO

Title: /N_sulfonylguanidine n2-i3-dcm
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Sanchez Pladevall, Bruna
Formula: C14H23N3O2S
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: -1259.94408939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4993 3.2429 -2.9400 5.6040

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0389 -141.8041 -130.0582 1.6657 -1.6291 13.3469

JOB |

Energies

Energy Value Units
SCF Done: -1259.94408939 Eh
Zero-point correction 0.368496 Eh
Thermal correction to Energy 0.390254 Eh
Thermal correction to Enthalpy 0.391198 Eh
Thermal correction to Gibbs Free Energy 0.317206 Eh
Sum of electronic and zero-point Energies -1259.575593 Eh
Sum of electronic and thermal Energies -1259.553836 Eh
Sum of electronic and thermal Enthalpies -1259.552891 Eh
Sum of electronic and thermal Free Energies -1259.626884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4993 3.2429 -2.9400 5.6040

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0389 -141.8041 -130.0582 1.6657 -1.6291 13.3469

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