GENERAL INFO

Title: Methidathion_CONF68_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388231
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C6H11N2O4PS3
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: -2181.95614098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7546 -1.5966 3.3122 6.0105

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2887 -122.8071 -121.9573 23.6674 -1.3889 7.2214

JOB |

Energies

Energy Value Units
SCF Done: -2181.95614098 Eh
Zero-point correction 0.189690 Eh
Thermal correction to Energy 0.208762 Eh
Thermal correction to Enthalpy 0.209706 Eh
Thermal correction to Gibbs Free Energy 0.140908 Eh
Sum of electronic and zero-point Energies -2181.766451 Eh
Sum of electronic and thermal Energies -2181.747379 Eh
Sum of electronic and thermal Enthalpies -2181.746435 Eh
Sum of electronic and thermal Free Energies -2181.815233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7546 -1.5966 3.3122 6.0105

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2887 -122.8071 -121.9573 23.6674 -1.3889 7.2214

JOB |

Energies

Energy Value Units
SCF Done: -2181.95614098 Eh

Energy Value Units
HF -2181.956141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7546 -1.5966 3.3122 6.0105

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2887 -122.8071 -121.9573 23.6674 -1.3889 7.2214

JOB |

Energies

Energy Value Units
SCF Done: -2181.95614098 Eh

Energy Value Units
HF -2181.956141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7546 -1.5966 3.3122 6.0105

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2887 -122.8071 -121.9573 23.6674 -1.3889 7.2214

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2182.05085926 Eh

Energy Value Units
HF -2182.0508593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9152 -1.5052 3.0969 6.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6333 -122.4197 -120.7515 23.2357 -1.0361 6.7924

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