GENERAL INFO

Title: pyrazolynate_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377573
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: -2463.02797789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5041 2.8193 2.8115 7.6261

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8265 -210.1634 -175.1608 -1.1400 14.7144 -2.1365

JOB |

Energies

Energy Value Units
SCF Done: -2463.02797789 Eh
Zero-point correction 0.318578 Eh
Thermal correction to Energy 0.345252 Eh
Thermal correction to Enthalpy 0.346196 Eh
Thermal correction to Gibbs Free Energy 0.260015 Eh
Sum of electronic and zero-point Energies -2462.709400 Eh
Sum of electronic and thermal Energies -2462.682726 Eh
Sum of electronic and thermal Enthalpies -2462.681782 Eh
Sum of electronic and thermal Free Energies -2462.767963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5041 2.8193 2.8115 7.6261

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8265 -210.1634 -175.1608 -1.1400 14.7144 -2.1365

JOB |

Energies

Energy Value Units
SCF Done: -2463.02797789 Eh

Energy Value Units
HF -2463.0279779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5041 2.8193 2.8115 7.6261

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8265 -210.1634 -175.1608 -1.1400 14.7144 -2.1365

JOB |

Energies

Energy Value Units
SCF Done: -2463.02797789 Eh

Energy Value Units
HF -2463.0279779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5041 2.8193 2.8115 7.6261

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8265 -210.1634 -175.1608 -1.1400 14.7144 -2.1365

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2463.16987768 Eh

Energy Value Units
HF -2463.1698777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4035 2.8815 2.9198 7.6048

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6921 -208.8746 -174.2442 -0.8482 14.5232 -2.0501

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