GENERAL INFO

Title: Methidathion_CONF21_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388234
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: -2181.95722594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3257 -1.2607 -0.3373 6.4589

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0881 -126.2849 -115.7867 22.2006 -3.7827 1.0976

JOB |

Energies

Energy Value Units
SCF Done: -2181.95722594 Eh
Zero-point correction 0.189482 Eh
Thermal correction to Energy 0.208620 Eh
Thermal correction to Enthalpy 0.209564 Eh
Thermal correction to Gibbs Free Energy 0.140391 Eh
Sum of electronic and zero-point Energies -2181.767744 Eh
Sum of electronic and thermal Energies -2181.748606 Eh
Sum of electronic and thermal Enthalpies -2181.747662 Eh
Sum of electronic and thermal Free Energies -2181.816835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3257 -1.2607 -0.3373 6.4589

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0881 -126.2849 -115.7867 22.2006 -3.7827 1.0976

JOB |

Energies

Energy Value Units
SCF Done: -2181.95722594 Eh

Energy Value Units
HF -2181.9572259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3257 -1.2607 -0.3373 6.4589

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0881 -126.2849 -115.7867 22.2006 -3.7827 1.0976

JOB |

Energies

Energy Value Units
SCF Done: -2181.95722594 Eh

Energy Value Units
HF -2181.9572259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3257 -1.2607 -0.3373 6.4589

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0881 -126.2849 -115.7867 22.2006 -3.7827 1.0976

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2182.05077601 Eh

Energy Value Units
HF -2182.050776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3680 -1.1200 -0.3085 6.4731

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9973 -125.7072 -114.9521 21.9610 -3.0836 0.9699

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