GENERAL INFO

Title: /N_sulfonylguanidine cn-tbu-mix
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Sanchez Pladevall, Bruna
Formula: C9H18N2
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: -463.170262101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1568 1.0054 2.7647 2.9460

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4152 -71.9707 -73.2520 -2.9453 1.3155 -0.3668

JOB |

Energies

Energy Value Units
SCF Done: -463.170262101 Eh
Zero-point correction 0.262117 Eh
Thermal correction to Energy 0.275746 Eh
Thermal correction to Enthalpy 0.276690 Eh
Thermal correction to Gibbs Free Energy 0.221859 Eh
Sum of electronic and zero-point Energies -462.908145 Eh
Sum of electronic and thermal Energies -462.894516 Eh
Sum of electronic and thermal Enthalpies -462.893572 Eh
Sum of electronic and thermal Free Energies -462.948403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1568 1.0054 2.7647 2.9460

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4152 -71.9707 -73.2520 -2.9453 1.3155 -0.3668

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