GENERAL INFO

Title: Fenthion_CONF31_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388386
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: -1753.85705208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9677 1.8037 -5.4634 5.8342

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2527 -97.2865 -128.1336 -11.2843 -16.6210 0.3118

JOB |

Energies

Energy Value Units
SCF Done: -1753.85705208 Eh
Zero-point correction 0.239468 Eh
Thermal correction to Energy 0.258470 Eh
Thermal correction to Enthalpy 0.259414 Eh
Thermal correction to Gibbs Free Energy 0.190661 Eh
Sum of electronic and zero-point Energies -1753.617584 Eh
Sum of electronic and thermal Energies -1753.598583 Eh
Sum of electronic and thermal Enthalpies -1753.597638 Eh
Sum of electronic and thermal Free Energies -1753.666391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9677 1.8037 -5.4634 5.8342

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2527 -97.2865 -128.1336 -11.2843 -16.6210 0.3118

JOB |

Energies

Energy Value Units
SCF Done: -1753.85705208 Eh

Energy Value Units
HF -1753.8570521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9677 1.8037 -5.4634 5.8342

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2527 -97.2865 -128.1336 -11.2843 -16.6210 0.3118

JOB |

Energies

Energy Value Units
SCF Done: -1753.85705208 Eh

Energy Value Units
HF -1753.8570521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9677 1.8037 -5.4634 5.8342

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2527 -97.2865 -128.1336 -11.2843 -16.6210 0.3118

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1753.94663941 Eh

Energy Value Units
HF -1753.9466394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7986 1.8875 -5.4554 5.8277

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3386 -97.2122 -127.2276 -10.6204 -16.4975 0.5195

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