GENERAL INFO

Title: tribenuron-methyl_CONF49_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430809
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: -1705.57999079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3336 -2.8528 -7.3818 9.5434

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2670 -164.7212 -167.5762 2.0055 13.7560 7.7830

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Energies

Energy Value Units
SCF Done: -1705.57999078 Eh
Zero-point correction 0.328908 Eh
Thermal correction to Energy 0.355037 Eh
Thermal correction to Enthalpy 0.355982 Eh
Thermal correction to Gibbs Free Energy 0.271399 Eh
Sum of electronic and zero-point Energies -1705.251083 Eh
Sum of electronic and thermal Energies -1705.224953 Eh
Sum of electronic and thermal Enthalpies -1705.224009 Eh
Sum of electronic and thermal Free Energies -1705.308592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3336 -2.8528 -7.3818 9.5434

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2670 -164.7212 -167.5762 2.0055 13.7560 7.7830

JOB |

Energies

Energy Value Units
SCF Done: -1705.57999078 Eh

Energy Value Units
HF -1705.5799908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3336 -2.8528 -7.3818 9.5434

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2670 -164.7212 -167.5762 2.0055 13.7560 7.7830

JOB |

Energies

Energy Value Units
SCF Done: -1705.57999078 Eh

Energy Value Units
HF -1705.5799908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3336 -2.8528 -7.3818 9.5434

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2670 -164.7212 -167.5762 2.0055 13.7560 7.7830

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1705.72398059 Eh

Energy Value Units
HF -1705.7239806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4548 -2.7730 -7.1172 9.3861

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3434 -164.1735 -166.5522 2.3944 13.1727 7.7037

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