GENERAL INFO

Title: Parathion_CONF137_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388090
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: -1560.22556258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2091 0.3076 -5.2032 8.1068

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3164 -110.2314 -121.9509 0.2835 -16.9343 -3.1645

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Energies

Energy Value Units
SCF Done: -1560.22556258 Eh
Zero-point correction 0.241727 Eh
Thermal correction to Energy 0.261046 Eh
Thermal correction to Enthalpy 0.261990 Eh
Thermal correction to Gibbs Free Energy 0.189560 Eh
Sum of electronic and zero-point Energies -1559.983835 Eh
Sum of electronic and thermal Energies -1559.964516 Eh
Sum of electronic and thermal Enthalpies -1559.963572 Eh
Sum of electronic and thermal Free Energies -1560.036002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2091 0.3076 -5.2032 8.1068

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3164 -110.2314 -121.9509 0.2835 -16.9343 -3.1645

JOB |

Energies

Energy Value Units
SCF Done: -1560.22556258 Eh

Energy Value Units
HF -1560.2255626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2091 0.3076 -5.2032 8.1068

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3164 -110.2314 -121.9509 0.2835 -16.9343 -3.1645

JOB |

Energies

Energy Value Units
SCF Done: -1560.22556258 Eh

Energy Value Units
HF -1560.2255626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2091 0.3076 -5.2032 8.1068

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3164 -110.2314 -121.9509 0.2835 -16.9343 -3.1645

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1560.32144431 Eh

Energy Value Units
HF -1560.3214443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2483 0.1532 -5.1839 8.1202

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7151 -109.7049 -121.2519 -0.0744 -16.6556 -3.2595

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