GENERAL INFO

Title: Thiamethoxam_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353034
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: -1668.84136816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0387 -6.6583 1.0129 7.0367

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0978 -123.7775 -114.0305 17.7681 -12.7265 6.2201

JOB |

Energies

Energy Value Units
SCF Done: -1668.84136816 Eh
Zero-point correction 0.201793 Eh
Thermal correction to Energy 0.218277 Eh
Thermal correction to Enthalpy 0.219221 Eh
Thermal correction to Gibbs Free Energy 0.154743 Eh
Sum of electronic and zero-point Energies -1668.639575 Eh
Sum of electronic and thermal Energies -1668.623091 Eh
Sum of electronic and thermal Enthalpies -1668.622147 Eh
Sum of electronic and thermal Free Energies -1668.686625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0387 -6.6583 1.0129 7.0367

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0978 -123.7775 -114.0305 17.7681 -12.7265 6.2201

JOB |

Energies

Energy Value Units
SCF Done: -1668.84136816 Eh

Energy Value Units
HF -1668.8413682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0387 -6.6583 1.0129 7.0367

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0979 -123.7775 -114.0305 17.7681 -12.7265 6.2201

JOB |

Energies

Energy Value Units
SCF Done: -1668.84136816 Eh

Energy Value Units
HF -1668.8413682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0387 -6.6583 1.0129 7.0367

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0979 -123.7775 -114.0305 17.7681 -12.7265 6.2201

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1668.91351377 Eh

Energy Value Units
HF -1668.9135138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9042 -6.5711 1.0073 6.9152

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4968 -123.1365 -113.5746 17.4054 -12.2718 5.9533

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