GENERAL INFO

Title: /DCM/TS_DCM ch3sch3-nh2-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33510
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H8NS
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: -534.064416150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3718 -1.3781 0.7358 1.6058

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3520 -39.1920 -40.7577 -9.4845 -8.1354 -0.6341

JOB |

Energies

Energy Value Units
SCF Done: -534.064416150 Eh
Zero-point correction 0.096536 Eh
Thermal correction to Energy 0.104355 Eh
Thermal correction to Enthalpy 0.105299 Eh
Thermal correction to Gibbs Free Energy 0.064673 Eh
Sum of electronic and zero-point Energies -533.967881 Eh
Sum of electronic and thermal Energies -533.960061 Eh
Sum of electronic and thermal Enthalpies -533.959117 Eh
Sum of electronic and thermal Free Energies -533.999743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3718 -1.3781 0.7358 1.6058

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3520 -39.1920 -40.7577 -9.4845 -8.1354 -0.6341

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