GENERAL INFO

Title: /Water/TS_water ch3sch3-cn-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32449
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H6NS
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -570.995656263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2057 1.1985 1.7504 4.7104

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7589 -46.9715 -46.3595 -16.6885 8.3332 2.2651

JOB |

Energies

Energy Value Units
SCF Done: -570.995656263 Eh
Zero-point correction 0.080108 Eh
Thermal correction to Energy 0.088520 Eh
Thermal correction to Enthalpy 0.089464 Eh
Thermal correction to Gibbs Free Energy 0.045322 Eh
Sum of electronic and zero-point Energies -570.915548 Eh
Sum of electronic and thermal Energies -570.907137 Eh
Sum of electronic and thermal Enthalpies -570.906192 Eh
Sum of electronic and thermal Free Energies -570.950334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2057 1.1985 1.7504 4.7104

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7589 -46.9715 -46.3595 -16.6885 8.3332 2.2651

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