GENERAL INFO

Title: ch3nh3-s-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67073
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH6NS
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: -494.765988477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5262 -29.3461 0.6662 29.3584

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.5078 -117.4103 -36.4943 -1.7530 0.0341 1.4537

JOB |

Energies

Energy Value Units
SCF Done: -494.765988477 Eh
Zero-point correction 0.074848 Eh
Thermal correction to Energy 0.080458 Eh
Thermal correction to Enthalpy 0.081402 Eh
Thermal correction to Gibbs Free Energy 0.046711 Eh
Sum of electronic and zero-point Energies -494.691141 Eh
Sum of electronic and thermal Energies -494.685530 Eh
Sum of electronic and thermal Enthalpies -494.684586 Eh
Sum of electronic and thermal Free Energies -494.719278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5262 -29.3461 0.6662 29.3584

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.5078 -117.4103 -36.4943 -1.7530 0.0341 1.4537

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