GENERAL INFO

Title: /Water/TS_water ch3seh-nh2-ts_6311+Gd_ch2cl2_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32291
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH6NSe
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: -2498.09321038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4341 -1.3735 -0.6851 2.1006

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6789 -37.1014 -38.5830 -4.2880 -10.5237 1.2137

JOB |

Energies

Energy Value Units
SCF Done: -2498.09321038 Eh
Zero-point correction 0.064778 Eh
Thermal correction to Energy 0.071622 Eh
Thermal correction to Enthalpy 0.072566 Eh
Thermal correction to Gibbs Free Energy 0.034146 Eh
Sum of electronic and zero-point Energies -2498.028432 Eh
Sum of electronic and thermal Energies -2498.021588 Eh
Sum of electronic and thermal Enthalpies -2498.020644 Eh
Sum of electronic and thermal Free Energies -2498.059064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4341 -1.3735 -0.6851 2.1006

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6788 -37.1014 -38.5830 -4.2880 -10.5237 1.2137

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