GENERAL INFO

Title: /DCM/TS_DCM ch3Ts-nh2-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33366
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -990.885090807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1911 3.7389 1.3118 9.0991

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6362 -93.9064 -107.6352 -3.9731 -13.6505 -8.4913

JOB |

Energies

Energy Value Units
SCF Done: -990.885090807 Eh
Zero-point correction 0.189557 Eh
Thermal correction to Energy 0.205088 Eh
Thermal correction to Enthalpy 0.206032 Eh
Thermal correction to Gibbs Free Energy 0.144062 Eh
Sum of electronic and zero-point Energies -990.695533 Eh
Sum of electronic and thermal Energies -990.680003 Eh
Sum of electronic and thermal Enthalpies -990.679059 Eh
Sum of electronic and thermal Free Energies -990.741029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1911 3.7389 1.3118 9.0991

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6362 -93.9064 -107.6352 -3.9731 -13.6505 -8.4913

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