GENERAL INFO

Title: /Water/adducts_water/add_ch3nch33 ch3nch33-sch2ch3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32545
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: -691.902155744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3758 22.2386 -0.8205 22.6798

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9390 -173.3724 -61.9208 20.5329 -0.3315 4.7028

JOB |

Energies

Energy Value Units
SCF Done: -691.902155745 Eh
Zero-point correction 0.230829 Eh
Thermal correction to Energy 0.243477 Eh
Thermal correction to Enthalpy 0.244421 Eh
Thermal correction to Gibbs Free Energy 0.188298 Eh
Sum of electronic and zero-point Energies -691.671327 Eh
Sum of electronic and thermal Energies -691.658679 Eh
Sum of electronic and thermal Enthalpies -691.657735 Eh
Sum of electronic and thermal Free Energies -691.713858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3758 22.2386 -0.8205 22.6798

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9390 -173.3724 -61.9208 20.5329 -0.3315 4.7028

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