GENERAL INFO

Title: /Water/adducts_water/add_ch3sh ch3sh-nh2_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32506
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

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: -494.783305640

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2215 6.3758 1.5688 12.1487

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1108 -46.3847 -33.4338 18.1021 14.3370 -3.5460

JOB |

Energies

Energy Value Units
SCF Done: -494.783305640
Zero-point correction 0.066073 Eh
Thermal correction to Energy 0.074193 Eh
Thermal correction to Enthalpy 0.075137 Eh
Thermal correction to Gibbs Free Energy 0.032904 Eh
Sum of electronic and zero-point Energies -494.717233 Eh
Sum of electronic and thermal Energies -494.709113 Eh
Sum of electronic and thermal Enthalpies -494.708168 Eh
Sum of electronic and thermal Free Energies -494.750401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2215 6.3758 1.5688 12.1487

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1108 -46.3847 -33.4338 18.1021 14.3370 -3.5460

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