GENERAL INFO

Title: Fenthion_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388385
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: -1753.85705213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9700 -1.8033 -5.4667 5.8376

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2633 -97.2860 -128.1335 -11.2872 16.6293 -0.3100

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Energies

Energy Value Units
SCF Done: -1753.85705213 Eh
Zero-point correction 0.239467 Eh
Thermal correction to Energy 0.258469 Eh
Thermal correction to Enthalpy 0.259414 Eh
Thermal correction to Gibbs Free Energy 0.190655 Eh
Sum of electronic and zero-point Energies -1753.617585 Eh
Sum of electronic and thermal Energies -1753.598583 Eh
Sum of electronic and thermal Enthalpies -1753.597639 Eh
Sum of electronic and thermal Free Energies -1753.666398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9700 -1.8033 -5.4667 5.8376

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2633 -97.2860 -128.1335 -11.2872 16.6293 -0.3100

JOB |

Energies

Energy Value Units
SCF Done: -1753.85705213 Eh

Energy Value Units
HF -1753.8570521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9700 -1.8033 -5.4667 5.8376

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2633 -97.2860 -128.1335 -11.2872 16.6293 -0.3100

JOB |

Energies

Energy Value Units
SCF Done: -1753.85705213 Eh

Energy Value Units
HF -1753.8570521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9700 -1.8033 -5.4667 5.8376

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2633 -97.2860 -128.1335 -11.2872 16.6293 -0.3100

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1753.94664141 Eh

Energy Value Units
HF -1753.9466414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8007 -1.8870 -5.4586 5.8308

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3485 -97.2115 -127.2279 -10.6234 16.5055 -0.5178

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