GENERAL INFO

Title: /Water/TS_water ch3sch3-seh-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32301
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H7SeS
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: -2880.31129659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6481 1.6427 1.0399 5.0383

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7338 -52.2436 -53.1290 -9.0006 4.0598 -1.6428

JOB |

Energies

Energy Value Units
SCF Done: -2880.31129659 Eh
Zero-point correction 0.080295 Eh
Thermal correction to Energy 0.088742 Eh
Thermal correction to Enthalpy 0.089686 Eh
Thermal correction to Gibbs Free Energy 0.044940 Eh
Sum of electronic and zero-point Energies -2880.231002 Eh
Sum of electronic and thermal Energies -2880.222555 Eh
Sum of electronic and thermal Enthalpies -2880.221611 Eh
Sum of electronic and thermal Free Energies -2880.266357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6481 1.6427 1.0399 5.0383

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7338 -52.2436 -53.1290 -9.0006 4.0598 -1.6428

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