GENERAL INFO

Title: pyrazolynate_CONF13_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377586
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: -2463.00411777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5484 2.4255 1.9887 6.3736

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8889 -194.8731 -179.9286 0.0438 -4.6708 8.5449

JOB |

Energies

Energy Value Units
SCF Done: -2463.00411777 Eh
Zero-point correction 0.319106 Eh
Thermal correction to Energy 0.345997 Eh
Thermal correction to Enthalpy 0.346941 Eh
Thermal correction to Gibbs Free Energy 0.259749 Eh
Sum of electronic and zero-point Energies -2462.685012 Eh
Sum of electronic and thermal Energies -2462.658121 Eh
Sum of electronic and thermal Enthalpies -2462.657177 Eh
Sum of electronic and thermal Free Energies -2462.744369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5484 2.4255 1.9887 6.3736

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8889 -194.8731 -179.9286 0.0438 -4.6708 8.5449

JOB |

Energies

Energy Value Units
SCF Done: -2463.00411777 Eh

Energy Value Units
HF -2463.0041178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5484 2.4255 1.9887 6.3736

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8889 -194.8731 -179.9286 0.0438 -4.6708 8.5449

JOB |

Energies

Energy Value Units
SCF Done: -2463.00411777 Eh

Energy Value Units
HF -2463.0041178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5484 2.4255 1.9887 6.3736

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8889 -194.8731 -179.9286 0.0438 -4.6708 8.5449

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2463.14825447 Eh

Energy Value Units
HF -2463.1482545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4466 2.3904 1.9899 6.2721

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6891 -193.4358 -179.1482 -0.1607 -4.5844 8.2252

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