GENERAL INFO

Title: Azamethiphos_CONF33_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388836
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: -2034.76837423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7898 1.9940 -0.1539 3.4326

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1301 -144.3746 -123.3669 9.5692 1.6335 -0.4320

JOB |

Energies

Energy Value Units
SCF Done: -2034.76837423 Eh
Zero-point correction 0.200313 Eh
Thermal correction to Energy 0.219393 Eh
Thermal correction to Enthalpy 0.220337 Eh
Thermal correction to Gibbs Free Energy 0.151286 Eh
Sum of electronic and zero-point Energies -2034.568061 Eh
Sum of electronic and thermal Energies -2034.548981 Eh
Sum of electronic and thermal Enthalpies -2034.548037 Eh
Sum of electronic and thermal Free Energies -2034.617088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7898 1.9940 -0.1539 3.4326

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1301 -144.3746 -123.3669 9.5692 1.6335 -0.4320

JOB |

Energies

Energy Value Units
SCF Done: -2034.76837423 Eh

Energy Value Units
HF -2034.7683742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7898 1.9940 -0.1539 3.4326

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1301 -144.3746 -123.3669 9.5692 1.6335 -0.4320

JOB |

Energies

Energy Value Units
SCF Done: -2034.76837423 Eh

Energy Value Units
HF -2034.7683742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7898 1.9940 -0.1539 3.4326

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1301 -144.3746 -123.3669 9.5692 1.6335 -0.4320

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2034.87695628 Eh

Energy Value Units
HF -2034.8769563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6941 2.0660 -0.0509 3.3955

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4494 -143.2637 -122.7695 9.2894 1.8861 -0.6188

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