GENERAL INFO

Title: halosulfuron-methyl_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431316
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H15ClN6O7S
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: -2218.34205169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7074 3.1644 -2.4517 6.1793

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5980 -165.7849 -176.9974 -4.9564 -11.5759 8.6842

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Energies

Energy Value Units
SCF Done: -2218.34205169 Eh
Zero-point correction 0.307342 Eh
Thermal correction to Energy 0.335013 Eh
Thermal correction to Enthalpy 0.335957 Eh
Thermal correction to Gibbs Free Energy 0.247550 Eh
Sum of electronic and zero-point Energies -2218.034710 Eh
Sum of electronic and thermal Energies -2218.007039 Eh
Sum of electronic and thermal Enthalpies -2218.006095 Eh
Sum of electronic and thermal Free Energies -2218.094501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7074 3.1644 -2.4517 6.1793

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5980 -165.7849 -176.9974 -4.9564 -11.5759 8.6842

JOB |

Energies

Energy Value Units
SCF Done: -2218.34205169 Eh

Energy Value Units
HF -2218.3420517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7074 3.1644 -2.4517 6.1793

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5979 -165.7849 -176.9974 -4.9563 -11.5758 8.6842

JOB |

Energies

Energy Value Units
SCF Done: -2218.34205169 Eh

Energy Value Units
HF -2218.3420517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7074 3.1644 -2.4517 6.1793

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5980 -165.7849 -176.9974 -4.9564 -11.5759 8.6842

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2218.49841162 Eh

Energy Value Units
HF -2218.4984116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7755 3.1342 -2.2871 6.1530

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5615 -164.8047 -175.9515 -4.4757 -11.2987 8.5283

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