GENERAL INFO

Title: Thiamethoxam_CONF10_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353037
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H10ClN5O3S
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: -1668.83917086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1901 -7.1814 1.0737 7.2637

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7785 -132.3307 -112.9146 -10.2105 13.3977 -2.9808

JOB |

Energies

Energy Value Units
SCF Done: -1668.83917086 Eh
Zero-point correction 0.201573 Eh
Thermal correction to Energy 0.218242 Eh
Thermal correction to Enthalpy 0.219186 Eh
Thermal correction to Gibbs Free Energy 0.153868 Eh
Sum of electronic and zero-point Energies -1668.637597 Eh
Sum of electronic and thermal Energies -1668.620929 Eh
Sum of electronic and thermal Enthalpies -1668.619985 Eh
Sum of electronic and thermal Free Energies -1668.685303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1901 -7.1814 1.0737 7.2637

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7785 -132.3307 -112.9146 -10.2105 13.3977 -2.9808

JOB |

Energies

Energy Value Units
SCF Done: -1668.83917086 Eh

Energy Value Units
HF -1668.8391709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1901 -7.1814 1.0737 7.2637

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7785 -132.3307 -112.9146 -10.2105 13.3977 -2.9808

JOB |

Energies

Energy Value Units
SCF Done: -1668.83917086 Eh

Energy Value Units
HF -1668.8391709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1901 -7.1814 1.0737 7.2637

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7785 -132.3307 -112.9146 -10.2105 13.3977 -2.9808

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1668.91117721 Eh

Energy Value Units
HF -1668.9111772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2007 -7.0893 0.9887 7.1608

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1821 -131.2424 -112.5265 -10.4896 12.8559 -2.6980

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