GENERAL INFO

Title: ch3nh3-sh-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35101
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH7NS
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: 0 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: -495.273143834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0543 2.0447 -3.6152 12.7498

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4655 -29.6731 -30.5765 3.2473 -7.3062 -0.7218

JOB |

Energies

Energy Value Units
SCF Done: -495.273143834 Eh
Zero-point correction 0.082158 Eh
Thermal correction to Energy 0.088773 Eh
Thermal correction to Enthalpy 0.089717 Eh
Thermal correction to Gibbs Free Energy 0.052839 Eh
Sum of electronic and zero-point Energies -495.190986 Eh
Sum of electronic and thermal Energies -495.184371 Eh
Sum of electronic and thermal Enthalpies -495.183426 Eh
Sum of electronic and thermal Free Energies -495.220305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0543 2.0447 -3.6152 12.7498

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4655 -29.6731 -30.5765 3.2473 -7.3062 -0.7218

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