GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3nch33 ch3nch33-Ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33075
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C11H19NO3S
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: 0 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: -1109.43583117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
27.8582 2.6663 -0.0032 27.9855

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7430 -101.9498 -103.4198 -28.5738 0.0682 -0.1118

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Energies

Energy Value Units
SCF Done: -1109.43583117 Eh
Zero-point correction 0.295899 Eh
Thermal correction to Energy 0.314279 Eh
Thermal correction to Enthalpy 0.315223 Eh
Thermal correction to Gibbs Free Energy 0.247743 Eh
Sum of electronic and zero-point Energies -1109.139932 Eh
Sum of electronic and thermal Energies -1109.121552 Eh
Sum of electronic and thermal Enthalpies -1109.120608 Eh
Sum of electronic and thermal Free Energies -1109.188088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
27.8582 2.6663 -0.0032 27.9855

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7430 -101.9498 -103.4198 -28.5738 0.0682 -0.1118

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