GENERAL INFO

Title: /Water/TS_water ch3nhcho-Ts-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33449
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C9H12NO4S
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: -1104.32144278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5121 -4.8897 -11.8423 15.3819

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3224 -81.5344 -105.2815 8.8061 -12.3464 14.1494

JOB |

Energies

Energy Value Units
SCF Done: -1104.32144278 Eh
Zero-point correction 0.202172 Eh
Thermal correction to Energy 0.218742 Eh
Thermal correction to Enthalpy 0.219687 Eh
Thermal correction to Gibbs Free Energy 0.154170 Eh
Sum of electronic and zero-point Energies -1104.119270 Eh
Sum of electronic and thermal Energies -1104.102700 Eh
Sum of electronic and thermal Enthalpies -1104.101756 Eh
Sum of electronic and thermal Free Energies -1104.167272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5121 -4.8897 -11.8423 15.3819

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3224 -81.5344 -105.2815 8.8061 -12.3464 14.1494

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