GENERAL INFO

Title: /N_sulfonylguanidine cn-ptol-dcm
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Sanchez Pladevall, Bruna
Formula: C15H14N2
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: -689.306315780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0105 2.8090 0.0953 2.8106

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2556 -101.3415 -98.2981 -0.0861 -0.7058 0.1402

JOB |

Energies

Energy Value Units
SCF Done: -689.306315780 Eh
Zero-point correction 0.254128 Eh
Thermal correction to Energy 0.269414 Eh
Thermal correction to Enthalpy 0.270358 Eh
Thermal correction to Gibbs Free Energy 0.208902 Eh
Sum of electronic and zero-point Energies -689.052188 Eh
Sum of electronic and thermal Energies -689.036902 Eh
Sum of electronic and thermal Enthalpies -689.035957 Eh
Sum of electronic and thermal Free Energies -689.097414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0105 2.8090 0.0953 2.8106

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2556 -101.3415 -98.2981 -0.0861 -0.7058 0.1402

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