GENERAL INFO

Title: Azamethiphos_CONF28_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388839
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H10ClN2O5PS
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

JOB |

Energies

Energy Value Units
SCF Done: -2034.76837424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7885 1.9933 -0.1549 3.4312

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1256 -144.3745 -123.3626 9.5661 1.6294 -0.4292

JOB |

Energies

Energy Value Units
SCF Done: -2034.76837424 Eh
Zero-point correction 0.200311 Eh
Thermal correction to Energy 0.219392 Eh
Thermal correction to Enthalpy 0.220336 Eh
Thermal correction to Gibbs Free Energy 0.151277 Eh
Sum of electronic and zero-point Energies -2034.568064 Eh
Sum of electronic and thermal Energies -2034.548982 Eh
Sum of electronic and thermal Enthalpies -2034.548038 Eh
Sum of electronic and thermal Free Energies -2034.617097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7885 1.9933 -0.1549 3.4312

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1256 -144.3745 -123.3626 9.5661 1.6294 -0.4292

JOB |

Energies

Energy Value Units
SCF Done: -2034.76837424 Eh

Energy Value Units
HF -2034.7683742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7885 1.9933 -0.1549 3.4312

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1256 -144.3745 -123.3626 9.5661 1.6294 -0.4292

JOB |

Energies

Energy Value Units
SCF Done: -2034.76837424 Eh

Energy Value Units
HF -2034.7683742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7885 1.9933 -0.1549 3.4312

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1256 -144.3745 -123.3626 9.5661 1.6294 -0.4292

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2034.87695715 Eh

Energy Value Units
HF -2034.8769572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6930 2.0654 -0.0518 3.3942

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4451 -143.2637 -122.7653 9.2863 1.8822 -0.6159

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