GENERAL INFO

Title: Int-VIi-N
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59192
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C15H20ClNO8SV
Calculation type: Geometry optimization Minimum
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: -2170.42431134 Eh

Spin

S^2

S**2 before annihilation = 3.7791

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6590 -0.7384 -2.6913 2.8675

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8755 -180.0443 -190.4316 15.8739 -7.1688 24.9563

JOB |

Energies

Energy Value Units
SCF Done: -2170.42431134 Eh
Zero-point correction 0.348953 Eh
Thermal correction to Energy 0.380255 Eh
Thermal correction to Enthalpy 0.381199 Eh
Thermal correction to Gibbs Free Energy 0.282181 Eh
Sum of electronic and zero-point Energies -2170.075359 Eh
Sum of electronic and thermal Energies -2170.044057 Eh
Sum of electronic and thermal Enthalpies -2170.043112 Eh
Sum of electronic and thermal Free Energies -2170.142131 Eh

Spin

S^2

S**2 before annihilation = 3.7791

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6590 -0.7385 -2.6913 2.8675

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8755 -180.0443 -190.4316 15.8740 -7.1688 24.9563

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