GENERAL INFO

Title: /Water/adducts_water/add_ch3sch3 ch3sch3-nh2_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32493
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H8NS
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: -534.108077153

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6955 6.4657 1.2107 12.5564

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4701 -52.2074 -40.7123 17.1734 16.5211 -4.1780

JOB |

Energies

Energy Value Units
SCF Done: -534.108077153
Zero-point correction 0.095830 Eh
Thermal correction to Energy 0.105320 Eh
Thermal correction to Enthalpy 0.106264 Eh
Thermal correction to Gibbs Free Energy 0.058909 Eh
Sum of electronic and zero-point Energies -534.012247 Eh
Sum of electronic and thermal Energies -534.002757 Eh
Sum of electronic and thermal Enthalpies -534.001813 Eh
Sum of electronic and thermal Free Energies -534.049169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6955 6.4657 1.2107 12.5564

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4701 -52.2074 -40.7123 17.1734 16.5211 -4.1780

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