GENERAL INFO

Title: Fenthion_CONF30_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388387
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: -1753.85608881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7829 0.0680 4.3190 5.7418

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2633 -97.0077 -121.8629 11.9152 15.3611 -1.5552

JOB |

Energies

Energy Value Units
SCF Done: -1753.85608881 Eh
Zero-point correction 0.239551 Eh
Thermal correction to Energy 0.258536 Eh
Thermal correction to Enthalpy 0.259480 Eh
Thermal correction to Gibbs Free Energy 0.190120 Eh
Sum of electronic and zero-point Energies -1753.616538 Eh
Sum of electronic and thermal Energies -1753.597553 Eh
Sum of electronic and thermal Enthalpies -1753.596609 Eh
Sum of electronic and thermal Free Energies -1753.665969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7829 0.0680 4.3190 5.7418

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2633 -97.0077 -121.8629 11.9152 15.3611 -1.5552

JOB |

Energies

Energy Value Units
SCF Done: -1753.85608881 Eh

Energy Value Units
HF -1753.8560888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7829 0.0680 4.3190 5.7418

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2633 -97.0077 -121.8629 11.9152 15.3611 -1.5552

JOB |

Energies

Energy Value Units
SCF Done: -1753.85608881 Eh

Energy Value Units
HF -1753.8560888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7829 0.0680 4.3190 5.7418

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2633 -97.0077 -121.8629 11.9152 15.3611 -1.5552

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1753.94583855 Eh

Energy Value Units
HF -1753.9458385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8427 0.0048 4.2151 5.7038

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5478 -96.9922 -120.8179 11.6815 15.0439 -1.5153

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