GENERAL INFO

Title: fenitrothion_CONF44_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387689
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H12NO5PS
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1520.88487550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2151 2.6021 3.1960 5.2271

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1757 -97.3849 -114.3225 4.0489 -17.4268 1.9200

JOB |

Energies

Energy Value Units
SCF Done: -1520.88487550 Eh
Zero-point correction 0.213158 Eh
Thermal correction to Energy 0.231388 Eh
Thermal correction to Enthalpy 0.232332 Eh
Thermal correction to Gibbs Free Energy 0.164693 Eh
Sum of electronic and zero-point Energies -1520.671718 Eh
Sum of electronic and thermal Energies -1520.653488 Eh
Sum of electronic and thermal Enthalpies -1520.652544 Eh
Sum of electronic and thermal Free Energies -1520.720183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2151 2.6021 3.1960 5.2271

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1757 -97.3849 -114.3225 4.0489 -17.4268 1.9200

JOB |

Energies

Energy Value Units
SCF Done: -1520.88487550 Eh

Energy Value Units
HF -1520.8848755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2151 2.6021 3.1960 5.2271

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1757 -97.3849 -114.3225 4.0489 -17.4268 1.9200

JOB |

Energies

Energy Value Units
SCF Done: -1520.88487550 Eh

Energy Value Units
HF -1520.8848755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2151 2.6021 3.1960 5.2271

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1757 -97.3849 -114.3225 4.0489 -17.4268 1.9200

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1520.97928691 Eh

Energy Value Units
HF -1520.9792869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0415 2.4870 3.1078 5.0094

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4784 -97.1356 -113.3714 4.0647 -17.0095 1.8566

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