GENERAL INFO

Title: /N_sulfonylguanidine n3-i5-dcm
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29253
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: -1338.55657272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9984 7.2783 -7.1940 10.4269

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9076 -141.4309 -151.6742 4.7505 0.2758 9.0017

JOB |

Energies

Energy Value Units
SCF Done: -1338.55657272 Eh
Zero-point correction 0.424734 Eh
Thermal correction to Energy 0.449246 Eh
Thermal correction to Enthalpy 0.450191 Eh
Thermal correction to Gibbs Free Energy 0.370724 Eh
Sum of electronic and zero-point Energies -1338.131839 Eh
Sum of electronic and thermal Energies -1338.107326 Eh
Sum of electronic and thermal Enthalpies -1338.106382 Eh
Sum of electronic and thermal Free Energies -1338.185849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9984 7.2783 -7.1940 10.4269

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9076 -141.4309 -151.6742 4.7505 0.2758 9.0017

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