GENERAL INFO

Title: /DCM/TS_DCM ch3nhcho-Ts-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33359
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C9H12NO4S
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: -1104.30343141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5901 -3.7654 -9.7868 12.9448

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1382 -87.8898 -105.1128 10.4487 -10.3299 11.2777

JOB |

Energies

Energy Value Units
SCF Done: -1104.30343141 Eh
Zero-point correction 0.202039 Eh
Thermal correction to Energy 0.218638 Eh
Thermal correction to Enthalpy 0.219582 Eh
Thermal correction to Gibbs Free Energy 0.153453 Eh
Sum of electronic and zero-point Energies -1104.101392 Eh
Sum of electronic and thermal Energies -1104.084794 Eh
Sum of electronic and thermal Enthalpies -1104.083850 Eh
Sum of electronic and thermal Free Energies -1104.149979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5901 -3.7654 -9.7868 12.9448

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1382 -87.8898 -105.1128 10.4487 -10.3299 11.2777

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