GENERAL INFO

Title: Acephate_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388853
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C4H10NO3PS
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: -1178.71917128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9340 -1.7829 1.6801 2.6218

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7421 -62.3348 -85.9842 -4.2469 15.6083 -2.2179

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Energies

Energy Value Units
SCF Done: -1178.71917128 Eh
Zero-point correction 0.151088 Eh
Thermal correction to Energy 0.164712 Eh
Thermal correction to Enthalpy 0.165657 Eh
Thermal correction to Gibbs Free Energy 0.109464 Eh
Sum of electronic and zero-point Energies -1178.568083 Eh
Sum of electronic and thermal Energies -1178.554459 Eh
Sum of electronic and thermal Enthalpies -1178.553515 Eh
Sum of electronic and thermal Free Energies -1178.609707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9340 -1.7829 1.6801 2.6218

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7421 -62.3348 -85.9842 -4.2469 15.6083 -2.2179

JOB |

Energies

Energy Value Units
SCF Done: -1178.71917128 Eh

Energy Value Units
HF -1178.7191713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9340 -1.7829 1.6801 2.6218

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7421 -62.3348 -85.9842 -4.2469 15.6083 -2.2179

JOB |

Energies

Energy Value Units
SCF Done: -1178.71917128 Eh

Energy Value Units
HF -1178.7191713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9340 -1.7829 1.6801 2.6218

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7421 -62.3348 -85.9842 -4.2469 15.6083 -2.2179

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1178.78712000 Eh

Energy Value Units
HF -1178.78712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9926 -1.7184 1.5811 2.5373

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5548 -61.8755 -85.1625 -3.9094 15.3336 -2.2547

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