GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3oTs ch3oTs-nh2_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33143
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C8H12NO3S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

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: -990.895428997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
35.8433 3.8215 -0.6378 36.0521

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.3703 -114.8665 -86.8985 -52.5314 9.5986 5.3097

JOB |

Energies

Energy Value Units
SCF Done: -990.895428997 Eh
Zero-point correction 0.189676 Eh
Thermal correction to Energy 0.206819 Eh
Thermal correction to Enthalpy 0.207763 Eh
Thermal correction to Gibbs Free Energy 0.138647 Eh
Sum of electronic and zero-point Energies -990.705753 Eh
Sum of electronic and thermal Energies -990.688610 Eh
Sum of electronic and thermal Enthalpies -990.687666 Eh
Sum of electronic and thermal Free Energies -990.756782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
35.8433 3.8215 -0.6378 36.0521

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.3703 -114.8665 -86.8985 -52.5314 9.5986 5.3097

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