GENERAL INFO

Title: /Water/adducts_water/add_ch3sh ch3sh-cn_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32517
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H4NS
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: -531.728920464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7519 -1.2251 0.2419 9.8315

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2795 -37.7243 -37.8879 4.2780 -0.7113 -1.7775

JOB |

Energies

Energy Value Units
SCF Done: -531.728920464 Eh
Zero-point correction 0.051242 Eh
Thermal correction to Energy 0.058968 Eh
Thermal correction to Enthalpy 0.059913 Eh
Thermal correction to Gibbs Free Energy 0.016397 Eh
Sum of electronic and zero-point Energies -531.677679 Eh
Sum of electronic and thermal Energies -531.669952 Eh
Sum of electronic and thermal Enthalpies -531.669008 Eh
Sum of electronic and thermal Free Energies -531.712523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7519 -1.2251 0.2419 9.8315

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2795 -37.7243 -37.8879 4.2781 -0.7113 -1.7775

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