GENERAL INFO

Title: ch3nh3-sch2ch3-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35098
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H11NS
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: -573.913692979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2298 3.8752 -5.4543 13.0719

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3309 -46.0384 -50.1720 8.2922 -12.0202 4.1990

JOB |

Energies

Energy Value Units
SCF Done: -573.913692979 Eh
Zero-point correction 0.141481 Eh
Thermal correction to Energy 0.150502 Eh
Thermal correction to Enthalpy 0.151446 Eh
Thermal correction to Gibbs Free Energy 0.106857 Eh
Sum of electronic and zero-point Energies -573.772212 Eh
Sum of electronic and thermal Energies -573.763191 Eh
Sum of electronic and thermal Enthalpies -573.762247 Eh
Sum of electronic and thermal Free Energies -573.806836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2298 3.8752 -5.4543 13.0719

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3309 -46.0384 -50.1720 8.2922 -12.0202 4.1990

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