GENERAL INFO

Title: /Water/TS_water ch3Ts-nh2-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33447
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C8H12NO3S
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: -990.895904869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2149 4.1918 1.5878 11.1551

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4746 -93.3423 -107.6062 -1.0853 -12.8296 -8.3732

JOB |

Energies

Energy Value Units
SCF Done: -990.895904869 Eh
Zero-point correction 0.189482 Eh
Thermal correction to Energy 0.205064 Eh
Thermal correction to Enthalpy 0.206008 Eh
Thermal correction to Gibbs Free Energy 0.144194 Eh
Sum of electronic and zero-point Energies -990.706423 Eh
Sum of electronic and thermal Energies -990.690841 Eh
Sum of electronic and thermal Enthalpies -990.689897 Eh
Sum of electronic and thermal Free Energies -990.751711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2149 4.1918 1.5878 11.1551

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4746 -93.3423 -107.6062 -1.0853 -12.8296 -8.3732

Report data Creative Commons License
This HTML file Creative Commons License