GENERAL INFO

Title: pyrazolynate_CONF24_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/295614
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: -2463.00387891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7773 2.0124 1.1623 4.4350

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0348 -191.2678 -186.7758 -8.1751 -11.4845 11.7784

JOB |

Energies

Energy Value Units
SCF Done: -2463.00387891 Eh
Zero-point correction 0.319424 Eh
Thermal correction to Energy 0.346063 Eh
Thermal correction to Enthalpy 0.347007 Eh
Thermal correction to Gibbs Free Energy 0.259581 Eh
Sum of electronic and zero-point Energies -2462.684455 Eh
Sum of electronic and thermal Energies -2462.657816 Eh
Sum of electronic and thermal Enthalpies -2462.656872 Eh
Sum of electronic and thermal Free Energies -2462.744298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7773 2.0124 1.1623 4.4350

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0348 -191.2678 -186.7758 -8.1751 -11.4845 11.7784

JOB |

Energies

Energy Value Units
SCF Done: -2463.00387891 Eh

Energy Value Units
HF -2463.0038789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7773 2.0124 1.1623 4.4350

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0348 -191.2678 -186.7758 -8.1751 -11.4845 11.7784

JOB |

Energies

Energy Value Units
SCF Done: -2463.00387891 Eh

Energy Value Units
HF -2463.0038789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7773 2.0124 1.1623 4.4350

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0348 -191.2678 -186.7758 -8.1751 -11.4845 11.7784

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2463.14887564 Eh

Energy Value Units
HF -2463.1488756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7007 1.9223 1.0307 4.2957

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6606 -189.9226 -185.8352 -7.8462 -11.3782 11.6406

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