GENERAL INFO

Title: chlorimuron-ethyl_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431525
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H15ClN4O6S
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: -2109.80536871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2987 4.0967 -3.8581 5.7753

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3491 -161.4508 -174.4433 -4.6981 -19.4781 4.8212

JOB |

Energies

Energy Value Units
SCF Done: -2109.80536871 Eh
Zero-point correction 0.305670 Eh
Thermal correction to Energy 0.331022 Eh
Thermal correction to Enthalpy 0.331966 Eh
Thermal correction to Gibbs Free Energy 0.248281 Eh
Sum of electronic and zero-point Energies -2109.499698 Eh
Sum of electronic and thermal Energies -2109.474346 Eh
Sum of electronic and thermal Enthalpies -2109.473402 Eh
Sum of electronic and thermal Free Energies -2109.557087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2987 4.0967 -3.8581 5.7753

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3491 -161.4508 -174.4433 -4.6981 -19.4781 4.8212

JOB |

Energies

Energy Value Units
SCF Done: -2109.80536871 Eh

Energy Value Units
HF -2109.8053687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2987 4.0967 -3.8581 5.7753

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3491 -161.4508 -174.4433 -4.6981 -19.4781 4.8212

JOB |

Energies

Energy Value Units
SCF Done: -2109.80536871 Eh

Energy Value Units
HF -2109.8053687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2987 4.0967 -3.8581 5.7753

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3491 -161.4508 -174.4433 -4.6981 -19.4781 4.8212

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2109.95292071 Eh

Energy Value Units
HF -2109.9529207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2194 4.0559 -3.6861 5.6147

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2813 -160.6054 -173.3075 -4.3523 -18.9117 4.7040

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