GENERAL INFO

Title: TO
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69117
Program: Gaussian 16 AM64L-G16RevA.03
Author: Pisanu, Federico
Formula: C19H17N2S
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

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: -1241.87416378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5315 -0.3556 0.9717 5.6275

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8459 -91.1093 -136.8619 -19.6281 -0.5871 0.4474

JOB |

Energies

Energy Value Units
SCF Done: -1241.87416378 Eh
Zero-point correction 0.317954 Eh
Thermal correction to Energy 0.336024 Eh
Thermal correction to Enthalpy 0.336969 Eh
Thermal correction to Gibbs Free Energy 0.271283 Eh
Sum of electronic and zero-point Energies -1241.556210 Eh
Sum of electronic and thermal Energies -1241.538139 Eh
Sum of electronic and thermal Enthalpies -1241.537195 Eh
Sum of electronic and thermal Free Energies -1241.602881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5315 -0.3556 0.9717 5.6275

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8459 -91.1093 -136.8619 -19.6281 -0.5871 0.4474

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