GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3sch2ch3 ch3sch2ch3-cn_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33165
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H8NS
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: -610.379736256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.8915 0.4684 -0.0641 18.8974

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4560 -54.9937 -51.0447 10.7481 1.6057 1.4650

JOB |

Energies

Energy Value Units
SCF Done: -610.379736256 Eh
Zero-point correction 0.110120 Eh
Thermal correction to Energy 0.120233 Eh
Thermal correction to Enthalpy 0.121177 Eh
Thermal correction to Gibbs Free Energy 0.072207 Eh
Sum of electronic and zero-point Energies -610.269616 Eh
Sum of electronic and thermal Energies -610.259503 Eh
Sum of electronic and thermal Enthalpies -610.258559 Eh
Sum of electronic and thermal Free Energies -610.307530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.8915 0.4684 -0.0641 18.8974

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4560 -54.9937 -51.0447 10.7481 1.6057 1.4650

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