GENERAL INFO

Title: Azinphos-methyl_CONF46_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388799
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: -1916.31743466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0070 0.4151 -1.4345 6.1898

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4023 -127.2963 -140.7860 24.2974 -10.2970 -5.0051

JOB |

Energies

Energy Value Units
SCF Done: -1916.31743466 Eh
Zero-point correction 0.224384 Eh
Thermal correction to Energy 0.243582 Eh
Thermal correction to Enthalpy 0.244527 Eh
Thermal correction to Gibbs Free Energy 0.175190 Eh
Sum of electronic and zero-point Energies -1916.093051 Eh
Sum of electronic and thermal Energies -1916.073852 Eh
Sum of electronic and thermal Enthalpies -1916.072908 Eh
Sum of electronic and thermal Free Energies -1916.142245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0070 0.4151 -1.4345 6.1898

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4022 -127.2963 -140.7860 24.2974 -10.2970 -5.0051

JOB |

Energies

Energy Value Units
SCF Done: -1916.31743466 Eh

Energy Value Units
HF -1916.3174347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0070 0.4151 -1.4345 6.1898

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4023 -127.2963 -140.7860 24.2974 -10.2970 -5.0051

JOB |

Energies

Energy Value Units
SCF Done: -1916.31743466 Eh

Energy Value Units
HF -1916.3174347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0070 0.4151 -1.4345 6.1898

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4023 -127.2963 -140.7860 24.2974 -10.2970 -5.0051

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1916.41227937 Eh

Energy Value Units
HF -1916.4122794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0574 0.4400 -1.4723 6.2493

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4640 -126.5450 -139.7192 23.9405 -10.1120 -4.4843

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