GENERAL INFO

Title: Methidathion_CONF24_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388232
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: -2181.95722592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3248 -1.2618 -0.3375 6.4583

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0913 -126.2833 -115.7878 22.1994 -3.7821 1.0978

JOB |

Energies

Energy Value Units
SCF Done: -2181.95722592 Eh
Zero-point correction 0.189485 Eh
Thermal correction to Energy 0.208620 Eh
Thermal correction to Enthalpy 0.209564 Eh
Thermal correction to Gibbs Free Energy 0.140410 Eh
Sum of electronic and zero-point Energies -2181.767741 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 -2181.816816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3248 -1.2618 -0.3375 6.4583

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0913 -126.2833 -115.7878 22.1994 -3.7821 1.0978

JOB |

Energies

Energy Value Units
SCF Done: -2181.95722592 Eh

Energy Value Units
HF -2181.9572259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3248 -1.2618 -0.3375 6.4583

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0913 -126.2833 -115.7878 22.1994 -3.7821 1.0978

JOB |

Energies

Energy Value Units
SCF Done: -2181.95722592 Eh

Energy Value Units
HF -2181.9572259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3248 -1.2618 -0.3375 6.4583

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0913 -126.2833 -115.7878 22.1994 -3.7821 1.0978

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2182.05077521 Eh

Energy Value Units
HF -2182.0507752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3672 -1.1212 -0.3087 6.4725

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0006 -125.7057 -114.9533 21.9598 -3.0830 0.9701

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