GENERAL INFO

Title: Thiamethoxam_CONF26_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353036
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: -1668.84132752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1949 -5.8759 2.3753 6.7071

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0670 -130.4778 -112.1401 13.0712 -13.2803 4.9846

JOB |

Energies

Energy Value Units
SCF Done: -1668.84132752 Eh
Zero-point correction 0.201623 Eh
Thermal correction to Energy 0.218235 Eh
Thermal correction to Enthalpy 0.219179 Eh
Thermal correction to Gibbs Free Energy 0.154249 Eh
Sum of electronic and zero-point Energies -1668.639705 Eh
Sum of electronic and thermal Energies -1668.623093 Eh
Sum of electronic and thermal Enthalpies -1668.622149 Eh
Sum of electronic and thermal Free Energies -1668.687078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1949 -5.8759 2.3753 6.7071

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0670 -130.4778 -112.1401 13.0712 -13.2803 4.9846

JOB |

Energies

Energy Value Units
SCF Done: -1668.84132752 Eh

Energy Value Units
HF -1668.8413275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1949 -5.8759 2.3753 6.7071

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0670 -130.4778 -112.1401 13.0712 -13.2803 4.9846

JOB |

Energies

Energy Value Units
SCF Done: -1668.84132752 Eh

Energy Value Units
HF -1668.8413275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1949 -5.8759 2.3753 6.7071

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0670 -130.4778 -112.1401 13.0712 -13.2803 4.9846

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1668.91348238 Eh

Energy Value Units
HF -1668.9134824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1537 -5.8489 2.2740 6.6347

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0995 -129.5342 -111.8815 13.1037 -12.8036 4.8724

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