GENERAL INFO

Title: Azinphos-methyl_CONF83_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388795
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H12N3O3PS2
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1916.31740239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1340 -0.2264 2.0976 6.4867

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9971 -131.6326 -140.9204 22.6669 -17.3238 -10.9685

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Energies

Energy Value Units
SCF Done: -1916.31740239 Eh
Zero-point correction 0.224640 Eh
Thermal correction to Energy 0.243675 Eh
Thermal correction to Enthalpy 0.244619 Eh
Thermal correction to Gibbs Free Energy 0.176128 Eh
Sum of electronic and zero-point Energies -1916.092762 Eh
Sum of electronic and thermal Energies -1916.073727 Eh
Sum of electronic and thermal Enthalpies -1916.072783 Eh
Sum of electronic and thermal Free Energies -1916.141275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1340 -0.2264 2.0976 6.4867

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9971 -131.6326 -140.9204 22.6669 -17.3238 -10.9685

JOB |

Energies

Energy Value Units
SCF Done: -1916.31740239 Eh

Energy Value Units
HF -1916.3174024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1340 -0.2264 2.0976 6.4867

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9971 -131.6326 -140.9204 22.6669 -17.3238 -10.9685

JOB |

Energies

Energy Value Units
SCF Done: -1916.31740239 Eh

Energy Value Units
HF -1916.3174024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1340 -0.2264 2.0976 6.4867

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9971 -131.6326 -140.9204 22.6669 -17.3238 -10.9685

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1916.41258503 Eh

Energy Value Units
HF -1916.412585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1264 -0.1746 2.3112 6.5502

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3473 -130.8662 -139.7123 22.4000 -16.9764 -10.4251

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