GENERAL INFO

Title: /Water/adducts_water/add_ch3sh ch3sh-nhcho_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32508
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H6NOS
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: -608.216081621

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1315 -3.5486 -8.4475 12.9359

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7376 -52.1404 -59.8318 -12.0313 -26.5394 -3.2272

JOB |

Energies

Energy Value Units
SCF Done: -608.216081621
Zero-point correction 0.079327 Eh
Thermal correction to Energy 0.088081 Eh
Thermal correction to Enthalpy 0.089025 Eh
Thermal correction to Gibbs Free Energy 0.042505 Eh
Sum of electronic and zero-point Energies -608.136755 Eh
Sum of electronic and thermal Energies -608.128001 Eh
Sum of electronic and thermal Enthalpies -608.127057 Eh
Sum of electronic and thermal Free Energies -608.173576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1315 -3.5486 -8.4475 12.9359

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7376 -52.1404 -59.8318 -12.0313 -26.5394 -3.2272

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