GENERAL INFO

Title: Thiamethoxam_CONF33_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353035
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: -1668.84132751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1939 -5.8758 2.3754 6.7068

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0718 -130.4768 -112.1383 -13.0715 13.2806 4.9833

JOB |

Energies

Energy Value Units
SCF Done: -1668.84132751 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 -1668.622148 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
2.1939 -5.8758 2.3754 6.7068

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0719 -130.4768 -112.1383 -13.0715 13.2806 4.9833

JOB |

Energies

Energy Value Units
SCF Done: -1668.84132751 Eh

Energy Value Units
HF -1668.8413275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1939 -5.8758 2.3754 6.7068

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0718 -130.4768 -112.1383 -13.0715 13.2806 4.9833

JOB |

Energies

Energy Value Units
SCF Done: -1668.84132751 Eh

Energy Value Units
HF -1668.8413275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1939 -5.8758 2.3754 6.7068

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0718 -130.4768 -112.1383 -13.0715 13.2806 4.9833

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1668.91348209 Eh

Energy Value Units
HF -1668.9134821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1528 -5.8487 2.2741 6.6343

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1041 -129.5332 -111.8798 -13.1040 12.8039 4.8711

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