GENERAL INFO

Title: /Water/TS_water ch3sch2ch3-i-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32282
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H8IS
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

Full point group
Full point group C1 NOp 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: -528.897232919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9099 -4.3536 0.1253 6.5633

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2051 -66.7026 -62.6998 16.9346 -0.4746 -0.1150

JOB |

Energies

Energy Value Units
SCF Done: -528.897232919 Eh
Zero-point correction 0.102058 Eh
Thermal correction to Energy 0.110666 Eh
Thermal correction to Enthalpy 0.111610 Eh
Thermal correction to Gibbs Free Energy 0.064394 Eh
Sum of electronic and zero-point Energies -528.795175 Eh
Sum of electronic and thermal Energies -528.786567 Eh
Sum of electronic and thermal Enthalpies -528.785623 Eh
Sum of electronic and thermal Free Energies -528.832839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9099 -4.3536 0.1253 6.5633

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2051 -66.7026 -62.6998 16.9346 -0.4746 -0.1150

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