GENERAL INFO

Title: Pyraclofos_CONF386_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387891
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H18ClN2O3PS
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: -2079.67734547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5528 3.3476 0.2274 4.2161

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0848 -145.6827 -159.4564 8.4909 1.3719 0.3327

JOB |

Energies

Energy Value Units
SCF Done: -2079.67734547 Eh
Zero-point correction 0.309062 Eh
Thermal correction to Energy 0.332019 Eh
Thermal correction to Enthalpy 0.332963 Eh
Thermal correction to Gibbs Free Energy 0.253910 Eh
Sum of electronic and zero-point Energies -2079.368283 Eh
Sum of electronic and thermal Energies -2079.345327 Eh
Sum of electronic and thermal Enthalpies -2079.344383 Eh
Sum of electronic and thermal Free Energies -2079.423436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5528 3.3476 0.2274 4.2161

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0848 -145.6827 -159.4564 8.4909 1.3719 0.3327

JOB |

Energies

Energy Value Units
SCF Done: -2079.67734547 Eh

Energy Value Units
HF -2079.6773455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5528 3.3476 0.2274 4.2161

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0848 -145.6827 -159.4564 8.4909 1.3719 0.3327

JOB |

Energies

Energy Value Units
SCF Done: -2079.67734547 Eh

Energy Value Units
HF -2079.6773455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5528 3.3476 0.2274 4.2161

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0848 -145.6827 -159.4564 8.4909 1.3719 0.3327

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2079.78382261 Eh

Energy Value Units
HF -2079.7838226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6751 3.0626 0.3242 4.0793

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9915 -144.5928 -158.6487 7.5280 1.7136 0.4623

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