GENERAL INFO

Title: /N_sulfonylguanidine n2-ts1-dcm
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Sanchez Pladevall, Bruna
Formula: C14H23N3O2S
Calculation type: Geometry optimization TS
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

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: -1259.88361140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8139 -12.4854 1.8161 13.8919

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7674 -151.8042 -116.0442 10.6176 -8.9215 6.0673

JOB |

Energies

Energy Value Units
SCF Done: -1259.88361140 Eh
Zero-point correction 0.364098 Eh
Thermal correction to Energy 0.386511 Eh
Thermal correction to Enthalpy 0.387455 Eh
Thermal correction to Gibbs Free Energy 0.310833 Eh
Sum of electronic and zero-point Energies -1259.519513 Eh
Sum of electronic and thermal Energies -1259.497101 Eh
Sum of electronic and thermal Enthalpies -1259.496157 Eh
Sum of electronic and thermal Free Energies -1259.572779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8139 -12.4854 1.8161 13.8919

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7674 -151.8042 -116.0442 10.6176 -8.9215 6.0673

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