GENERAL INFO

Title: pyrazolynate_CONF25_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377577
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: -2463.02767372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8513 2.2178 1.5937 7.3755

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5432 -199.8416 -185.5636 -7.6114 -16.6130 14.4804

JOB |

Energies

Energy Value Units
SCF Done: -2463.02767372 Eh
Zero-point correction 0.318712 Eh
Thermal correction to Energy 0.345297 Eh
Thermal correction to Enthalpy 0.346242 Eh
Thermal correction to Gibbs Free Energy 0.259846 Eh
Sum of electronic and zero-point Energies -2462.708961 Eh
Sum of electronic and thermal Energies -2462.682376 Eh
Sum of electronic and thermal Enthalpies -2462.681432 Eh
Sum of electronic and thermal Free Energies -2462.767828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8513 2.2178 1.5937 7.3755

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5432 -199.8416 -185.5636 -7.6114 -16.6130 14.4804

JOB |

Energies

Energy Value Units
SCF Done: -2463.02767372 Eh

Energy Value Units
HF -2463.0276737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8513 2.2178 1.5937 7.3755

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5432 -199.8416 -185.5636 -7.6114 -16.6130 14.4804

JOB |

Energies

Energy Value Units
SCF Done: -2463.02767372 Eh

Energy Value Units
HF -2463.0276737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8513 2.2178 1.5937 7.3755

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5432 -199.8416 -185.5636 -7.6114 -16.6130 14.4804

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2463.16958157 Eh

Energy Value Units
HF -2463.1695816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7410 2.1802 1.3725 7.2166

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3772 -198.5398 -184.6362 -7.3245 -16.6150 14.4096

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