GENERAL INFO

Title: /Water/adducts_water/add_ch3cn ch3cn-oTs_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32466
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C9H10NO3S
Calculation type: Geometry optimization Minimum
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: -1027.93441126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-25.5118 -3.6591 -3.9333 26.0712

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.3305 -99.5005 -110.7162 -32.9697 -37.9165 -11.9447

JOB |

Energies

Energy Value Units
SCF Done: -1027.93441126 Eh
Zero-point correction 0.176390 Eh
Thermal correction to Energy 0.191823 Eh
Thermal correction to Enthalpy 0.192767 Eh
Thermal correction to Gibbs Free Energy 0.130709 Eh
Sum of electronic and zero-point Energies -1027.758021 Eh
Sum of electronic and thermal Energies -1027.742589 Eh
Sum of electronic and thermal Enthalpies -1027.741645 Eh
Sum of electronic and thermal Free Energies -1027.803702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-25.5118 -3.6591 -3.9333 26.0712

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.3305 -99.5005 -110.7162 -32.9697 -37.9165 -11.9447

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