GENERAL INFO

Title: /Water/adducts_water/add_ch3sch3 ch3sch3-nhcho_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33468
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H8NOS
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: -647.540744185

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6067 -4.4464 -8.5385 13.6002

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5498 -58.2969 -68.3942 -23.4068 -18.2408 -5.5167

JOB |

Energies

Energy Value Units
SCF Done: -647.540744185
Zero-point correction 0.109215 Eh
Thermal correction to Energy 0.119257 Eh
Thermal correction to Enthalpy 0.120201 Eh
Thermal correction to Gibbs Free Energy 0.070203 Eh
Sum of electronic and zero-point Energies -647.431529 Eh
Sum of electronic and thermal Energies -647.421487 Eh
Sum of electronic and thermal Enthalpies -647.420543 Eh
Sum of electronic and thermal Free Energies -647.470541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6067 -4.4464 -8.5385 13.6002

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5498 -58.2969 -68.3942 -23.4068 -18.2408 -5.5167

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