GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3sh ch3sh-nh2_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32936
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH6NS
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: -494.771331471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.9785 -0.5344 -0.7314 13.0101

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1023 -29.4651 -37.0302 7.4217 2.2652 0.4480

JOB |

Energies

Energy Value Units
SCF Done: -494.771331471 Eh
Zero-point correction 0.065806 Eh
Thermal correction to Energy 0.073089 Eh
Thermal correction to Enthalpy 0.074034 Eh
Thermal correction to Gibbs Free Energy 0.034285 Eh
Sum of electronic and zero-point Energies -494.705525 Eh
Sum of electronic and thermal Energies -494.698242 Eh
Sum of electronic and thermal Enthalpies -494.697298 Eh
Sum of electronic and thermal Free Energies -494.737047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.9785 -0.5344 -0.7314 13.0101

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1023 -29.4651 -37.0302 7.4216 2.2652 0.4480

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