GENERAL INFO

Title: /Water/TS_water ch3nhcho-sh-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33454
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H6NOS
Calculation type: Geometry optimization TS
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: -608.169789242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4804 2.7789 -8.3494 9.1426

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5452 -50.1010 -58.9555 14.9656 9.0059 -7.7504

JOB |

Energies

Energy Value Units
SCF Done: -608.169789242 Eh
Zero-point correction 0.077983 Eh
Thermal correction to Energy 0.086021 Eh
Thermal correction to Enthalpy 0.086965 Eh
Thermal correction to Gibbs Free Energy 0.044328 Eh
Sum of electronic and zero-point Energies -608.091806 Eh
Sum of electronic and thermal Energies -608.083769 Eh
Sum of electronic and thermal Enthalpies -608.082825 Eh
Sum of electronic and thermal Free Energies -608.125461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4804 2.7789 -8.3494 9.1426

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5452 -50.1010 -58.9556 14.9656 9.0059 -7.7504

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