GENERAL INFO

Title: /N_sulfonylguanidine cn-ipr-mix
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29243
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 REACTANTS_MIX
Eps= 16.697000
Eps(inf)= 2.106500

JOB |

Energies

Energy Value Units
SCF Done: -384.554681775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 0.0071 2.7254 2.7254

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8533 -58.4976 -58.6753 -3.7077 0.0084 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -384.554681775 Eh
Zero-point correction 0.205793 Eh
Thermal correction to Energy 0.217069 Eh
Thermal correction to Enthalpy 0.218013 Eh
Thermal correction to Gibbs Free Energy 0.167634 Eh
Sum of electronic and zero-point Energies -384.348888 Eh
Sum of electronic and thermal Energies -384.337613 Eh
Sum of electronic and thermal Enthalpies -384.336669 Eh
Sum of electronic and thermal Free Energies -384.387048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 0.0071 2.7254 2.7254

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8533 -58.4976 -58.6753 -3.7077 0.0084 -0.0011

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