GENERAL INFO

Title: /N_sulfonylguanidine cn-ptol-mix
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29197
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 REACTANTS_MIX
Eps= 16.697000
Eps(inf)= 2.106500

JOB |

Energies

Energy Value Units
SCF Done: -689.306958514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0094 2.8910 0.0986 2.8927

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7435 -101.2985 -98.3104 -0.0943 -0.6813 0.1456

JOB |

Energies

Energy Value Units
SCF Done: -689.306958514 Eh
Zero-point correction 0.254099 Eh
Thermal correction to Energy 0.269386 Eh
Thermal correction to Enthalpy 0.270330 Eh
Thermal correction to Gibbs Free Energy 0.208881 Eh
Sum of electronic and zero-point Energies -689.052859 Eh
Sum of electronic and thermal Energies -689.037572 Eh
Sum of electronic and thermal Enthalpies -689.036628 Eh
Sum of electronic and thermal Free Energies -689.098078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0094 2.8910 0.0986 2.8927

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7435 -101.2985 -98.3104 -0.0943 -0.6813 0.1456

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