GENERAL INFO

Title: tribenuron-methyl_CONF20_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430812
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H17N5O6S
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -1705.57994220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2126 2.3235 -6.8516 7.2380

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4335 -153.3478 -164.3354 -13.1788 19.4813 4.2999

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Energies

Energy Value Units
SCF Done: -1705.57994220 Eh
Zero-point correction 0.328923 Eh
Thermal correction to Energy 0.355213 Eh
Thermal correction to Enthalpy 0.356157 Eh
Thermal correction to Gibbs Free Energy 0.270165 Eh
Sum of electronic and zero-point Energies -1705.251020 Eh
Sum of electronic and thermal Energies -1705.224729 Eh
Sum of electronic and thermal Enthalpies -1705.223785 Eh
Sum of electronic and thermal Free Energies -1705.309777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2126 2.3235 -6.8516 7.2380

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4335 -153.3478 -164.3354 -13.1788 19.4813 4.2999

JOB |

Energies

Energy Value Units
SCF Done: -1705.57994220 Eh

Energy Value Units
HF -1705.5799422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2126 2.3235 -6.8516 7.2380

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4335 -153.3478 -164.3354 -13.1788 19.4813 4.2999

JOB |

Energies

Energy Value Units
SCF Done: -1705.57994220 Eh

Energy Value Units
HF -1705.5799422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2126 2.3235 -6.8516 7.2380

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4335 -153.3478 -164.3354 -13.1788 19.4813 4.2999

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1705.72368021 Eh

Energy Value Units
HF -1705.7236802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1472 2.4157 -6.6046 7.0340

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4393 -152.4193 -163.3903 -12.9399 19.0828 4.1894

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