GENERAL INFO

Title: pyrazolynate_CONF12_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377587
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: -2463.00411775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5487 2.4265 1.9891 6.3744

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8920 -194.8624 -179.9327 -0.0463 4.6718 8.5447

JOB |

Energies

Energy Value Units
SCF Done: -2463.00411775 Eh
Zero-point correction 0.319108 Eh
Thermal correction to Energy 0.345999 Eh
Thermal correction to Enthalpy 0.346943 Eh
Thermal correction to Gibbs Free Energy 0.259745 Eh
Sum of electronic and zero-point Energies -2462.685010 Eh
Sum of electronic and thermal Energies -2462.658119 Eh
Sum of electronic and thermal Enthalpies -2462.657174 Eh
Sum of electronic and thermal Free Energies -2462.744373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5487 2.4265 1.9891 6.3744

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8920 -194.8624 -179.9327 -0.0463 4.6718 8.5447

JOB |

Energies

Energy Value Units
SCF Done: -2463.00411775 Eh

Energy Value Units
HF -2463.0041178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5487 2.4265 1.9891 6.3744

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8920 -194.8624 -179.9327 -0.0463 4.6718 8.5447

JOB |

Energies

Energy Value Units
SCF Done: -2463.00411775 Eh

Energy Value Units
HF -2463.0041178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5487 2.4265 1.9891 6.3744

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8920 -194.8624 -179.9327 -0.0463 4.6718 8.5447

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2463.14825994 Eh

Energy Value Units
HF -2463.1482599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4468 2.3913 1.9903 6.2728

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6922 -193.4253 -179.1523 0.1581 4.5853 8.2250

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