GENERAL INFO

Title: /Water/adducts_water/add_sch2ch3 ch3sch2ch3-nch33_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32485
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C6H17NS
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: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -691.919475990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6037 2.0215 -1.0082 3.4470

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6394 -57.5313 -63.6262 -6.0803 5.9473 -1.6524

JOB |

Energies

Energy Value Units
SCF Done: -691.919475990 Eh
Zero-point correction 0.225968 Eh
Thermal correction to Energy 0.239621 Eh
Thermal correction to Enthalpy 0.240565 Eh
Thermal correction to Gibbs Free Energy 0.180023 Eh
Sum of electronic and zero-point Energies -691.693508 Eh
Sum of electronic and thermal Energies -691.679855 Eh
Sum of electronic and thermal Enthalpies -691.678911 Eh
Sum of electronic and thermal Free Energies -691.739453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6037 2.0215 -1.0082 3.4470

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6394 -57.5313 -63.6262 -6.0803 5.9473 -1.6524

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