GENERAL INFO

Title: /Water/adducts_water/add_sch2ch3 ch3sch2ch3-sh_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32478
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H9S2
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: -916.342258020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.1228 1.6762 0.0315 17.2047

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4211 -55.1500 -57.2447 -6.2138 0.2204 0.0260

JOB |

Energies

Energy Value Units
SCF Done: -916.342258020 Eh
Zero-point correction 0.111066 Eh
Thermal correction to Energy 0.121178 Eh
Thermal correction to Enthalpy 0.122123 Eh
Thermal correction to Gibbs Free Energy 0.072249 Eh
Sum of electronic and zero-point Energies -916.231192 Eh
Sum of electronic and thermal Energies -916.221080 Eh
Sum of electronic and thermal Enthalpies -916.220135 Eh
Sum of electronic and thermal Free Energies -916.270009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.1228 1.6762 0.0315 17.2047

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4211 -55.1500 -57.2447 -6.2138 0.2204 0.0260

Report data Creative Commons License
This HTML file Creative Commons License