GENERAL INFO

Title: pyrazolynate_CONF21_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377585
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

JOB |

Energies

Energy Value Units
SCF Done: -2463.00387552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7774 2.0173 1.1599 4.4366

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0385 -191.2303 -186.8067 8.2055 11.4879 11.7849

JOB |

Energies

Energy Value Units
SCF Done: -2463.00387552 Eh
Zero-point correction 0.319410 Eh
Thermal correction to Energy 0.346062 Eh
Thermal correction to Enthalpy 0.347007 Eh
Thermal correction to Gibbs Free Energy 0.259434 Eh
Sum of electronic and zero-point Energies -2462.684466 Eh
Sum of electronic and thermal Energies -2462.657813 Eh
Sum of electronic and thermal Enthalpies -2462.656869 Eh
Sum of electronic and thermal Free Energies -2462.744442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7774 2.0173 1.1599 4.4366

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0385 -191.2303 -186.8067 8.2055 11.4879 11.7849

JOB |

Energies

Energy Value Units
SCF Done: -2463.00387552 Eh

Energy Value Units
HF -2463.0038755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7774 2.0173 1.1599 4.4366

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0385 -191.2303 -186.8067 8.2055 11.4879 11.7849

JOB |

Energies

Energy Value Units
SCF Done: -2463.00387552 Eh

Energy Value Units
HF -2463.0038755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7774 2.0173 1.1599 4.4366

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0385 -191.2303 -186.8067 8.2055 11.4879 11.7849

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2463.14885870 Eh

Energy Value Units
HF -2463.1488587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7009 1.9269 1.0285 4.2974

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6647 -189.8853 -185.8664 7.8756 11.3817 11.6471

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