GENERAL INFO

Title: TS_IVi-Vi-N
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59193
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C15H20ClNO8SV
Calculation type: Geometry optimization TS
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 4

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -2170.40830046 Eh

Spin

S^2

S**2 before annihilation = 3.7797

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2818 -1.2815 -2.4408 2.7711

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8971 -170.5905 -193.0170 19.8976 -12.3498 21.8209

JOB |

Energies

Energy Value Units
SCF Done: -2170.40830046 Eh
Zero-point correction 0.343397 Eh
Thermal correction to Energy 0.373918 Eh
Thermal correction to Enthalpy 0.374863 Eh
Thermal correction to Gibbs Free Energy 0.279251 Eh
Sum of electronic and zero-point Energies -2170.064904 Eh
Sum of electronic and thermal Energies -2170.034382 Eh
Sum of electronic and thermal Enthalpies -2170.033438 Eh
Sum of electronic and thermal Free Energies -2170.129050 Eh

Spin

S^2

S**2 before annihilation = 3.7797

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2818 -1.2815 -2.4408 2.7711

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8971 -170.5905 -193.0170 19.8976 -12.3498 21.8209

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