GENERAL INFO

Title: /Water/adducts_water/add_ch3nch33 ch3nch33-sh_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32546
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H13NS
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: -613.268835920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0855 22.1718 0.1994 22.9926

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5978 -159.4053 -48.3855 30.2132 0.2041 -0.7395

JOB |

Energies

Energy Value Units
SCF Done: -613.268835920 Eh
Zero-point correction 0.171350 Eh
Thermal correction to Energy 0.181692 Eh
Thermal correction to Enthalpy 0.182636 Eh
Thermal correction to Gibbs Free Energy 0.134243 Eh
Sum of electronic and zero-point Energies -613.097486 Eh
Sum of electronic and thermal Energies -613.087144 Eh
Sum of electronic and thermal Enthalpies -613.086200 Eh
Sum of electronic and thermal Free Energies -613.134593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0855 22.1718 0.1994 22.9926

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5978 -159.4054 -48.3855 30.2132 0.2041 -0.7395

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