GENERAL INFO

Title: /Water/adducts_water/add_ch3oTs ch3oTs-cn_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32617
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C9H10NO3S
Calculation type: Geometry optimization Minimum
Method(s): b3lyp - 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: -1027.85358465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1557 -0.0725 -26.1054 26.6098

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4879 -110.8109 -149.0574 1.4241 -38.7499 15.3520

JOB |

Energies

Energy Value Units
SCF Done: -1027.85358465 Eh
Zero-point correction 0.175131 Eh
Thermal correction to Energy 0.191633 Eh
Thermal correction to Enthalpy 0.192577 Eh
Thermal correction to Gibbs Free Energy 0.125604 Eh
Sum of electronic and zero-point Energies -1027.678454 Eh
Sum of electronic and thermal Energies -1027.661952 Eh
Sum of electronic and thermal Enthalpies -1027.661008 Eh
Sum of electronic and thermal Free Energies -1027.727981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1557 -0.0725 -26.1054 26.6098

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4879 -110.8109 -149.0574 1.4241 -38.7499 15.3520

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