GENERAL INFO

Title: fenitrothion_CONF44_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387684
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1520.87956324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3435 2.8386 3.3152 5.4980

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9327 -96.8100 -114.3545 4.6908 -18.1974 1.9493

JOB |

Energies

Energy Value Units
SCF Done: -1520.87956324 Eh
Zero-point correction 0.213254 Eh
Thermal correction to Energy 0.231403 Eh
Thermal correction to Enthalpy 0.232347 Eh
Thermal correction to Gibbs Free Energy 0.165215 Eh
Sum of electronic and zero-point Energies -1520.666309 Eh
Sum of electronic and thermal Energies -1520.648160 Eh
Sum of electronic and thermal Enthalpies -1520.647216 Eh
Sum of electronic and thermal Free Energies -1520.714349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3435 2.8386 3.3152 5.4980

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9327 -96.8100 -114.3545 4.6908 -18.1974 1.9493

JOB |

Energies

Energy Value Units
SCF Done: -1520.87956324 Eh

Energy Value Units
HF -1520.8795632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3435 2.8386 3.3152 5.4980

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9327 -96.8100 -114.3545 4.6909 -18.1974 1.9493

JOB |

Energies

Energy Value Units
SCF Done: -1520.87956324 Eh

Energy Value Units
HF -1520.8795632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3435 2.8386 3.3152 5.4980

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9327 -96.8100 -114.3545 4.6909 -18.1974 1.9493

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1520.97328634 Eh

Energy Value Units
HF -1520.9732863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1812 2.7175 3.2295 5.2853

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3590 -96.5320 -113.3961 4.7119 -17.8115 1.8933

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