GENERAL INFO

Title: /N_sulfonylguanidine cn-ipr-dcm
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Sanchez Pladevall, Bruna
Formula: C7H14N2
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: -384.554200843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0064 2.7481 0.2870 2.7630

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3855 -59.1734 -58.3062 -0.4032 3.6284 -0.1297

JOB |

Energies

Energy Value Units
SCF Done: -384.554200843 Eh
Zero-point correction 0.205668 Eh
Thermal correction to Energy 0.216984 Eh
Thermal correction to Enthalpy 0.217928 Eh
Thermal correction to Gibbs Free Energy 0.167371 Eh
Sum of electronic and zero-point Energies -384.348532 Eh
Sum of electronic and thermal Energies -384.337217 Eh
Sum of electronic and thermal Enthalpies -384.336273 Eh
Sum of electronic and thermal Free Energies -384.386830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0064 2.7481 0.2870 2.7630

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3855 -59.1734 -58.3062 -0.4032 3.6284 -0.1297

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