GENERAL INFO

Title: ch3nh3-oTs-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35104
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C8H13NO3S
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: -991.424128811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7147 1.3940 -7.1917 8.2136

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4750 -83.9977 -108.7168 -5.4401 -5.2951 1.4558

JOB |

Energies

Energy Value Units
SCF Done: -991.424128811 Eh
Zero-point correction 0.205568 Eh
Thermal correction to Energy 0.221043 Eh
Thermal correction to Enthalpy 0.221987 Eh
Thermal correction to Gibbs Free Energy 0.159426 Eh
Sum of electronic and zero-point Energies -991.218560 Eh
Sum of electronic and thermal Energies -991.203086 Eh
Sum of electronic and thermal Enthalpies -991.202142 Eh
Sum of electronic and thermal Free Energies -991.264703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7147 1.3940 -7.1917 8.2136

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4750 -83.9977 -108.7168 -5.4401 -5.2951 1.4558

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