GENERAL INFO

Title: Clothianidin_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353178
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C6H8ClN5O2S
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: -1516.18700799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5755 -7.5270 1.4165 8.0805

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9545 -102.8273 -98.2719 -20.8380 8.1902 2.2299

JOB |

Energies

Energy Value Units
SCF Done: -1516.18700799 Eh
Zero-point correction 0.161057 Eh
Thermal correction to Energy 0.175788 Eh
Thermal correction to Enthalpy 0.176732 Eh
Thermal correction to Gibbs Free Energy 0.116308 Eh
Sum of electronic and zero-point Energies -1516.025951 Eh
Sum of electronic and thermal Energies -1516.011220 Eh
Sum of electronic and thermal Enthalpies -1516.010276 Eh
Sum of electronic and thermal Free Energies -1516.070700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5755 -7.5270 1.4165 8.0805

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9545 -102.8273 -98.2719 -20.8379 8.1902 2.2299

JOB |

Energies

Energy Value Units
SCF Done: -1516.18700799 Eh

Energy Value Units
HF -1516.187008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5755 -7.5270 1.4165 8.0805

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9545 -102.8273 -98.2719 -20.8380 8.1902 2.2299

JOB |

Energies

Energy Value Units
SCF Done: -1516.18700799 Eh

Energy Value Units
HF -1516.187008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5755 -7.5270 1.4165 8.0805

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9545 -102.8273 -98.2719 -20.8380 8.1902 2.2299

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1516.24800918 Eh

Energy Value Units
HF -1516.2480092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5413 -7.3154 1.3670 7.8640

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0131 -102.1875 -97.8075 -20.1732 8.0873 2.1658

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