GENERAL INFO

Title: Pyraclofos_CONF368_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387893
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: -2079.67693669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5619 4.1828 -2.7085 5.2222

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8310 -146.4247 -156.9311 -8.9285 6.7016 0.0538

JOB |

Energies

Energy Value Units
SCF Done: -2079.67693669 Eh
Zero-point correction 0.309110 Eh
Thermal correction to Energy 0.332072 Eh
Thermal correction to Enthalpy 0.333016 Eh
Thermal correction to Gibbs Free Energy 0.253287 Eh
Sum of electronic and zero-point Energies -2079.367827 Eh
Sum of electronic and thermal Energies -2079.344865 Eh
Sum of electronic and thermal Enthalpies -2079.343920 Eh
Sum of electronic and thermal Free Energies -2079.423650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5619 4.1828 -2.7085 5.2222

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8310 -146.4247 -156.9311 -8.9285 6.7016 0.0538

JOB |

Energies

Energy Value Units
SCF Done: -2079.67693669 Eh

Energy Value Units
HF -2079.6769367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5619 4.1828 -2.7085 5.2222

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8310 -146.4247 -156.9311 -8.9285 6.7016 0.0538

JOB |

Energies

Energy Value Units
SCF Done: -2079.67693669 Eh

Energy Value Units
HF -2079.6769367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5619 4.1828 -2.7085 5.2222

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8310 -146.4247 -156.9311 -8.9285 6.7016 0.0538

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2079.78365551 Eh

Energy Value Units
HF -2079.7836555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6362 3.9874 -2.9043 5.1973

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2408 -145.5673 -155.6528 -8.3968 7.3698 0.4877

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