GENERAL INFO

Title: chlorimuron-ethyl_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431527
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: -2109.80536870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2986 4.0968 -3.8584 5.7756

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3541 -161.4502 -174.4411 -4.6989 -19.4787 4.8221

JOB |

Energies

Energy Value Units
SCF Done: -2109.80536870 Eh
Zero-point correction 0.305671 Eh
Thermal correction to Energy 0.331023 Eh
Thermal correction to Enthalpy 0.331967 Eh
Thermal correction to Gibbs Free Energy 0.248280 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 -2109.557089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2986 4.0968 -3.8584 5.7756

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3541 -161.4502 -174.4411 -4.6989 -19.4787 4.8221

JOB |

Energies

Energy Value Units
SCF Done: -2109.80536870 Eh

Energy Value Units
HF -2109.8053687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2986 4.0968 -3.8584 5.7756

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3541 -161.4502 -174.4411 -4.6989 -19.4787 4.8221

JOB |

Energies

Energy Value Units
SCF Done: -2109.80536870 Eh

Energy Value Units
HF -2109.8053687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2986 4.0968 -3.8584 5.7756

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3541 -161.4502 -174.4411 -4.6989 -19.4787 4.8221

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2109.95292161 Eh

Energy Value Units
HF -2109.9529216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2193 4.0560 -3.6865 5.6150

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2862 -160.6048 -173.3054 -4.3531 -18.9123 4.7048

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