GENERAL INFO

Title: Azamethiphos_CONF32_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388837
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
-2.7887 1.9935 -0.1545 3.4314

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1216 -144.3788 -123.3651 9.5665 1.6303 -0.4304

JOB |

Energies

Energy Value Units
SCF Done: -2034.76837424 Eh
Zero-point correction 0.200312 Eh
Thermal correction to Energy 0.219393 Eh
Thermal correction to Enthalpy 0.220337 Eh
Thermal correction to Gibbs Free Energy 0.151283 Eh
Sum of electronic and zero-point Energies -2034.568062 Eh
Sum of electronic and thermal Energies -2034.548982 Eh
Sum of electronic and thermal Enthalpies -2034.548037 Eh
Sum of electronic and thermal Free Energies -2034.617091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7887 1.9935 -0.1545 3.4314

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1216 -144.3788 -123.3651 9.5664 1.6303 -0.4304

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
-2.7887 1.9935 -0.1545 3.4314

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1216 -144.3788 -123.3651 9.5665 1.6303 -0.4304

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
-2.7887 1.9935 -0.1545 3.4314

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1216 -144.3788 -123.3651 9.5665 1.6303 -0.4304

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2034.87695786 Eh

Energy Value Units
HF -2034.8769579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6931 2.0656 -0.0515 3.3944

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4410 -143.2679 -122.7677 9.2867 1.8829 -0.6171

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