GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3sch2ch3 ch3sch2ch3-nh2_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33162
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H10NS
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: -573.425034279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-22.8386 -1.4668 -0.1467 22.8861

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6396 -50.5775 -46.9452 -21.5514 -0.1924 -2.5078

JOB |

Energies

Energy Value Units
SCF Done: -573.425034279 Eh
Zero-point correction 0.124306 Eh
Thermal correction to Energy 0.134251 Eh
Thermal correction to Enthalpy 0.135195 Eh
Thermal correction to Gibbs Free Energy 0.087426 Eh
Sum of electronic and zero-point Energies -573.300728 Eh
Sum of electronic and thermal Energies -573.290783 Eh
Sum of electronic and thermal Enthalpies -573.289839 Eh
Sum of electronic and thermal Free Energies -573.337608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-22.8386 -1.4668 -0.1467 22.8861

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6396 -50.5775 -46.9452 -21.5514 -0.1924 -2.5078

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