GENERAL INFO

Title: pyridate_CONF419_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/375979
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H23ClN2O2S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 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: -1856.58931872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7846 0.2765 5.6708 8.8468

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3450 -173.4296 -173.6788 13.5406 -6.4330 -2.6884

JOB |

Energies

Energy Value Units
SCF Done: -1856.58931872 Eh
Zero-point correction 0.389083 Eh
Thermal correction to Energy 0.413806 Eh
Thermal correction to Enthalpy 0.414750 Eh
Thermal correction to Gibbs Free Energy 0.333205 Eh
Sum of electronic and zero-point Energies -1856.200236 Eh
Sum of electronic and thermal Energies -1856.175513 Eh
Sum of electronic and thermal Enthalpies -1856.174569 Eh
Sum of electronic and thermal Free Energies -1856.256114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7846 0.2765 5.6708 8.8468

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3450 -173.4296 -173.6788 13.5407 -6.4330 -2.6884

JOB |

Energies

Energy Value Units
SCF Done: -1856.58931872 Eh

Energy Value Units
HF -1856.5893187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7846 0.2765 5.6708 8.8468

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3450 -173.4296 -173.6788 13.5406 -6.4330 -2.6884

JOB |

Energies

Energy Value Units
SCF Done: -1856.58931872 Eh

Energy Value Units
HF -1856.5893187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7846 0.2765 5.6708 8.8468

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3450 -173.4296 -173.6788 13.5406 -6.4330 -2.6884

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1856.66868716 Eh

Energy Value Units
HF -1856.6686872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7735 0.3089 5.6682 8.8377

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6676 -172.9005 -172.9196 13.1022 -6.0915 -2.9534

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