GENERAL INFO

Title: Thiamethoxam_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353033
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: -1668.84206606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7655 -6.2229 0.3006 6.8164

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4545 -129.3184 -113.6381 -16.5643 9.0534 8.8559

JOB |

Energies

Energy Value Units
SCF Done: -1668.84206606 Eh
Zero-point correction 0.201750 Eh
Thermal correction to Energy 0.218320 Eh
Thermal correction to Enthalpy 0.219265 Eh
Thermal correction to Gibbs Free Energy 0.154970 Eh
Sum of electronic and zero-point Energies -1668.640316 Eh
Sum of electronic and thermal Energies -1668.623746 Eh
Sum of electronic and thermal Enthalpies -1668.622801 Eh
Sum of electronic and thermal Free Energies -1668.687096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7655 -6.2230 0.3006 6.8164

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4545 -129.3184 -113.6381 -16.5643 9.0534 8.8559

JOB |

Energies

Energy Value Units
SCF Done: -1668.84206606 Eh

Energy Value Units
HF -1668.8420661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7656 -6.2229 0.3006 6.8164

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4545 -129.3184 -113.6381 -16.5643 9.0534 8.8559

JOB |

Energies

Energy Value Units
SCF Done: -1668.84206606 Eh

Energy Value Units
HF -1668.8420661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7656 -6.2229 0.3006 6.8164

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4545 -129.3184 -113.6381 -16.5643 9.0534 8.8559

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1668.91417109 Eh

Energy Value Units
HF -1668.9141711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7024 -6.1634 0.3256 6.7377

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6489 -128.4898 -113.2263 -16.3663 8.8367 8.3893

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