GENERAL INFO

Title: /Water/adducts_water/add_ch3sch3 ch3sch3-cn_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32502
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H6NS
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: -571.053687307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.9564 2.3841 0.1092 16.1338

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2272 -45.8519 -44.5290 3.9860 0.0266 1.5422

JOB |

Energies

Energy Value Units
SCF Done: -571.053687307 Eh
Zero-point correction 0.081139 Eh
Thermal correction to Energy 0.090113 Eh
Thermal correction to Enthalpy 0.091057 Eh
Thermal correction to Gibbs Free Energy 0.044545 Eh
Sum of electronic and zero-point Energies -570.972548 Eh
Sum of electronic and thermal Energies -570.963574 Eh
Sum of electronic and thermal Enthalpies -570.962630 Eh
Sum of electronic and thermal Free Energies -571.009142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.9563 2.3841 0.1092 16.1338

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2272 -45.8519 -44.5290 3.9860 0.0266 1.5422

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