GENERAL INFO

Title: pyrazolynate_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377575
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H16Cl2N2O4S
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: -2463.02767374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8514 2.2175 1.5923 7.3753

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5432 -199.8367 -185.5666 -7.6158 -16.6107 14.4807

JOB |

Energies

Energy Value Units
SCF Done: -2463.02767374 Eh
Zero-point correction 0.318712 Eh
Thermal correction to Energy 0.345297 Eh
Thermal correction to Enthalpy 0.346241 Eh
Thermal correction to Gibbs Free Energy 0.259845 Eh
Sum of electronic and zero-point Energies -2462.708962 Eh
Sum of electronic and thermal Energies -2462.682377 Eh
Sum of electronic and thermal Enthalpies -2462.681433 Eh
Sum of electronic and thermal Free Energies -2462.767829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8514 2.2175 1.5923 7.3753

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5432 -199.8367 -185.5666 -7.6158 -16.6107 14.4807

JOB |

Energies

Energy Value Units
SCF Done: -2463.02767374 Eh

Energy Value Units
HF -2463.0276737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8514 2.2175 1.5923 7.3753

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5432 -199.8367 -185.5666 -7.6158 -16.6107 14.4807

JOB |

Energies

Energy Value Units
SCF Done: -2463.02767374 Eh

Energy Value Units
HF -2463.0276737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8514 2.2175 1.5923 7.3753

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5432 -199.8367 -185.5666 -7.6158 -16.6107 14.4807

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2463.16957982 Eh

Energy Value Units
HF -2463.1695798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7412 2.1799 1.3712 7.2164

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3771 -198.5350 -184.6391 -7.3290 -16.6127 14.4097

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