GENERAL INFO

Title: Parathion_CONF127_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388092
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H14NO5PS
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

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Energies

Energy Value Units
SCF Done: -1560.22632457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9651 1.2520 5.1114 9.5465

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7934 -110.4069 -124.8201 -12.0806 -13.9806 -1.6291

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Energies

Energy Value Units
SCF Done: -1560.22632457 Eh
Zero-point correction 0.241802 Eh
Thermal correction to Energy 0.261042 Eh
Thermal correction to Enthalpy 0.261986 Eh
Thermal correction to Gibbs Free Energy 0.190213 Eh
Sum of electronic and zero-point Energies -1559.984522 Eh
Sum of electronic and thermal Energies -1559.965282 Eh
Sum of electronic and thermal Enthalpies -1559.964338 Eh
Sum of electronic and thermal Free Energies -1560.036112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9651 1.2520 5.1114 9.5465

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7934 -110.4069 -124.8201 -12.0806 -13.9806 -1.6291

JOB |

Energies

Energy Value Units
SCF Done: -1560.22632457 Eh

Energy Value Units
HF -1560.2263246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9651 1.2520 5.1114 9.5465

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7934 -110.4069 -124.8201 -12.0806 -13.9806 -1.6291

JOB |

Energies

Energy Value Units
SCF Done: -1560.22632457 Eh

Energy Value Units
HF -1560.2263246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9651 1.2520 5.1114 9.5465

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7934 -110.4069 -124.8201 -12.0806 -13.9806 -1.6291

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1560.32211158 Eh

Energy Value Units
HF -1560.3221116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9390 1.1032 5.1329 9.5180

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4589 -109.7402 -124.1959 -11.4642 -13.7540 -1.4894

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