GENERAL INFO

Title: /Water/adducts_water/add_ch3nhcho ch3nhcho-sh_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32522
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: -608.237024722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.2326 16.7888 -5.7855 23.3959

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2581 -105.8635 -60.2292 -53.6113 -0.9969 -5.8192

JOB |

Energies

Energy Value Units
SCF Done: -608.237024722 Eh
Zero-point correction 0.081082 Eh
Thermal correction to Energy 0.089884 Eh
Thermal correction to Enthalpy 0.090828 Eh
Thermal correction to Gibbs Free Energy 0.044758 Eh
Sum of electronic and zero-point Energies -608.155943 Eh
Sum of electronic and thermal Energies -608.147141 Eh
Sum of electronic and thermal Enthalpies -608.146197 Eh
Sum of electronic and thermal Free Energies -608.192267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.2326 16.7888 -5.7855 23.3959

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2581 -105.8635 -60.2292 -53.6113 -0.9969 -5.8192

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