GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3oTs ch3Ts-Ts_6311+Gd-1_ch2cl2-1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33132
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C15H17O6S2
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: -1829.98534776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3005 14.0725 0.7216 14.1509

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.9832 -178.6864 -154.2582 -38.3053 6.1453 4.9176

JOB |

Energies

Energy Value Units
SCF Done: -1829.98534776 Eh
Zero-point correction 0.301023 Eh
Thermal correction to Energy 0.325338 Eh
Thermal correction to Enthalpy 0.326282 Eh
Thermal correction to Gibbs Free Energy 0.241786 Eh
Sum of electronic and zero-point Energies -1829.684325 Eh
Sum of electronic and thermal Energies -1829.660010 Eh
Sum of electronic and thermal Enthalpies -1829.659066 Eh
Sum of electronic and thermal Free Energies -1829.743562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3005 14.0725 0.7216 14.1509

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.9832 -178.6864 -154.2582 -38.3053 6.1453 4.9176

Report data Creative Commons License
This HTML file Creative Commons License