GENERAL INFO

Title: pyrazolynate_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377574
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: -2463.02797793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5044 2.8199 2.8108 7.6262

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8252 -210.1635 -175.1584 -1.1414 14.7153 -2.1398

JOB |

Energies

Energy Value Units
SCF Done: -2463.02797793 Eh
Zero-point correction 0.318579 Eh
Thermal correction to Energy 0.345252 Eh
Thermal correction to Enthalpy 0.346196 Eh
Thermal correction to Gibbs Free Energy 0.260017 Eh
Sum of electronic and zero-point Energies -2462.709399 Eh
Sum of electronic and thermal Energies -2462.682726 Eh
Sum of electronic and thermal Enthalpies -2462.681781 Eh
Sum of electronic and thermal Free Energies -2462.767961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5044 2.8199 2.8108 7.6262

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8252 -210.1635 -175.1584 -1.1414 14.7153 -2.1398

JOB |

Energies

Energy Value Units
SCF Done: -2463.02797793 Eh

Energy Value Units
HF -2463.0279779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5044 2.8199 2.8108 7.6262

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8252 -210.1635 -175.1584 -1.1414 14.7153 -2.1398

JOB |

Energies

Energy Value Units
SCF Done: -2463.02797793 Eh

Energy Value Units
HF -2463.0279779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5044 2.8199 2.8108 7.6262

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8252 -210.1635 -175.1584 -1.1414 14.7153 -2.1398

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2463.16987797 Eh

Energy Value Units
HF -2463.169878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4037 2.8821 2.9190 7.6049

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6909 -208.8747 -174.2419 -0.8495 14.5241 -2.0533

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