GENERAL INFO

Title: Pyraclofos_CONF371_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387892
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: -2079.67693666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5565 4.1776 -2.7056 5.2149

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8758 -146.4266 -156.9250 -8.9124 6.6980 0.0522

JOB |

Energies

Energy Value Units
SCF Done: -2079.67693666 Eh
Zero-point correction 0.309112 Eh
Thermal correction to Energy 0.332073 Eh
Thermal correction to Enthalpy 0.333018 Eh
Thermal correction to Gibbs Free Energy 0.253295 Eh
Sum of electronic and zero-point Energies -2079.367825 Eh
Sum of electronic and thermal Energies -2079.344863 Eh
Sum of electronic and thermal Enthalpies -2079.343919 Eh
Sum of electronic and thermal Free Energies -2079.423641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5565 4.1776 -2.7056 5.2149

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8758 -146.4266 -156.9250 -8.9124 6.6980 0.0522

JOB |

Energies

Energy Value Units
SCF Done: -2079.67693666 Eh

Energy Value Units
HF -2079.6769367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5565 4.1776 -2.7056 5.2149

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8758 -146.4266 -156.9250 -8.9124 6.6980 0.0522

JOB |

Energies

Energy Value Units
SCF Done: -2079.67693666 Eh

Energy Value Units
HF -2079.6769367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5565 4.1776 -2.7056 5.2149

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8758 -146.4266 -156.9250 -8.9124 6.6980 0.0522

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2079.78365382 Eh

Energy Value Units
HF -2079.7836538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6309 3.9822 -2.9016 5.1901

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2850 -145.5697 -155.6466 -8.3812 7.3667 0.4860

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