GENERAL INFO

Title: imazosulfuron_CONF190_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227485
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H13ClN6O5S
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: -2104.76462291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7605 -5.1862 0.6308 5.5131

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6042 -159.6448 -182.9837 8.9724 0.0962 0.0022

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Energies

Energy Value Units
SCF Done: -2104.76462291 Eh
Zero-point correction 0.283035 Eh
Thermal correction to Energy 0.307384 Eh
Thermal correction to Enthalpy 0.308329 Eh
Thermal correction to Gibbs Free Energy 0.225677 Eh
Sum of electronic and zero-point Energies -2104.481587 Eh
Sum of electronic and thermal Energies -2104.457239 Eh
Sum of electronic and thermal Enthalpies -2104.456294 Eh
Sum of electronic and thermal Free Energies -2104.538946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7605 -5.1862 0.6308 5.5131

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6042 -159.6448 -182.9837 8.9724 0.0962 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -2104.76462291 Eh

Energy Value Units
HF -2104.7646229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7605 -5.1862 0.6308 5.5131

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6042 -159.6448 -182.9837 8.9724 0.0962 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -2104.76462291 Eh

Energy Value Units
HF -2104.7646229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7605 -5.1862 0.6308 5.5131

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6042 -159.6448 -182.9837 8.9724 0.0962 0.0022

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2104.91433592 Eh

Energy Value Units
HF -2104.9143359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9499 -4.9693 0.6043 5.3723

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1092 -158.7162 -181.7370 9.0862 0.3375 -0.0042

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