GENERAL INFO

Title: Phorate_CONF777_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388061
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C7H17O2PS3
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: -1963.70450373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6523 4.1457 4.3442 6.0402

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4191 -104.7386 -114.2272 5.3344 -10.6170 -8.2675

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Energies

Energy Value Units
SCF Done: -1963.70450373 Eh
Zero-point correction 0.242627 Eh
Thermal correction to Energy 0.260953 Eh
Thermal correction to Enthalpy 0.261897 Eh
Thermal correction to Gibbs Free Energy 0.194036 Eh
Sum of electronic and zero-point Energies -1963.461876 Eh
Sum of electronic and thermal Energies -1963.443551 Eh
Sum of electronic and thermal Enthalpies -1963.442607 Eh
Sum of electronic and thermal Free Energies -1963.510468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6523 4.1457 4.3442 6.0402

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4191 -104.7386 -114.2272 5.3344 -10.6170 -8.2675

JOB |

Energies

Energy Value Units
SCF Done: -1963.70450373 Eh

Energy Value Units
HF -1963.7045037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6523 4.1457 4.3442 6.0402

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4192 -104.7386 -114.2272 5.3344 -10.6170 -8.2675

JOB |

Energies

Energy Value Units
SCF Done: -1963.70450373 Eh

Energy Value Units
HF -1963.7045037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6523 4.1457 4.3442 6.0402

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4192 -104.7386 -114.2272 5.3344 -10.6170 -8.2675

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1963.77920072 Eh

Energy Value Units
HF -1963.7792007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7919 4.0538 4.3779 6.0188

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0109 -104.0740 -113.4943 5.1580 -10.4814 -8.1091

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