GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3sch3 ch3sch3-sch2ch3_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33003
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H11S2
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: -955.650807807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2551 0.5867 1.0041 7.3478

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3296 -62.9731 -63.9072 9.0709 0.2217 1.0731

JOB |

Energies

Energy Value Units
SCF Done: -955.650807807 Eh
Zero-point correction 0.141671 Eh
Thermal correction to Energy 0.152777 Eh
Thermal correction to Enthalpy 0.153721 Eh
Thermal correction to Gibbs Free Energy 0.100638 Eh
Sum of electronic and zero-point Energies -955.509137 Eh
Sum of electronic and thermal Energies -955.498031 Eh
Sum of electronic and thermal Enthalpies -955.497086 Eh
Sum of electronic and thermal Free Energies -955.550170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2551 0.5867 1.0041 7.3478

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3296 -62.9731 -63.9072 9.0709 0.2217 1.0731

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