GENERAL INFO

Title: Azinphos-methyl_CONF53_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388796
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: -1916.31743437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0050 0.4112 -1.4337 6.1875

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4083 -127.3047 -140.7778 24.2948 -10.3136 -5.0132

JOB |

Energies

Energy Value Units
SCF Done: -1916.31743437 Eh
Zero-point correction 0.224383 Eh
Thermal correction to Energy 0.243582 Eh
Thermal correction to Enthalpy 0.244526 Eh
Thermal correction to Gibbs Free Energy 0.175186 Eh
Sum of electronic and zero-point Energies -1916.093051 Eh
Sum of electronic and thermal Energies -1916.073853 Eh
Sum of electronic and thermal Enthalpies -1916.072909 Eh
Sum of electronic and thermal Free Energies -1916.142249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0050 0.4112 -1.4337 6.1875

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4083 -127.3047 -140.7778 24.2948 -10.3135 -5.0132

JOB |

Energies

Energy Value Units
SCF Done: -1916.31743437 Eh

Energy Value Units
HF -1916.3174344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0050 0.4112 -1.4337 6.1875

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4083 -127.3048 -140.7778 24.2948 -10.3136 -5.0132

JOB |

Energies

Energy Value Units
SCF Done: -1916.31743437 Eh

Energy Value Units
HF -1916.3174344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0050 0.4112 -1.4337 6.1875

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4083 -127.3047 -140.7778 24.2948 -10.3136 -5.0132

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1916.41227960 Eh

Energy Value Units
HF -1916.4122796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0554 0.4361 -1.4717 6.2470

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4694 -126.5525 -139.7119 23.9377 -10.1282 -4.4923

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