GENERAL INFO

Title: Fenthion_CONF28_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388388
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H15O3PS2
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: -1753.85702442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1617 -0.7103 -5.7910 5.9489

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0599 -98.1934 -127.9715 7.9834 -14.3651 2.1716

JOB |

Energies

Energy Value Units
SCF Done: -1753.85702442 Eh
Zero-point correction 0.238988 Eh
Thermal correction to Energy 0.258234 Eh
Thermal correction to Enthalpy 0.259179 Eh
Thermal correction to Gibbs Free Energy 0.189084 Eh
Sum of electronic and zero-point Energies -1753.618036 Eh
Sum of electronic and thermal Energies -1753.598790 Eh
Sum of electronic and thermal Enthalpies -1753.597846 Eh
Sum of electronic and thermal Free Energies -1753.667941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1617 -0.7103 -5.7910 5.9489

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0599 -98.1934 -127.9715 7.9834 -14.3651 2.1716

JOB |

Energies

Energy Value Units
SCF Done: -1753.85702442 Eh

Energy Value Units
HF -1753.8570244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1617 -0.7103 -5.7910 5.9489

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0599 -98.1934 -127.9715 7.9834 -14.3651 2.1716

JOB |

Energies

Energy Value Units
SCF Done: -1753.85702442 Eh

Energy Value Units
HF -1753.8570244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1617 -0.7103 -5.7910 5.9489

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0599 -98.1934 -127.9715 7.9834 -14.3651 2.1716

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1753.94661967 Eh

Energy Value Units
HF -1753.9466197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9821 -0.5520 -5.7671 5.8761

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1477 -98.1949 -127.0572 8.3369 -14.2517 2.3003

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