GENERAL INFO

Title: metazosulfuron_CONF55_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431169
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H18ClN7O7S
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: -2351.08780291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2625 5.8949 -1.6215 7.4531

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.7787 -172.7868 -196.0308 10.4225 11.0386 10.0857

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Energies

Energy Value Units
SCF Done: -2351.08780291 Eh
Zero-point correction 0.358754 Eh
Thermal correction to Energy 0.388634 Eh
Thermal correction to Enthalpy 0.389578 Eh
Thermal correction to Gibbs Free Energy 0.296057 Eh
Sum of electronic and zero-point Energies -2350.729049 Eh
Sum of electronic and thermal Energies -2350.699169 Eh
Sum of electronic and thermal Enthalpies -2350.698225 Eh
Sum of electronic and thermal Free Energies -2350.791746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2625 5.8949 -1.6215 7.4531

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.7787 -172.7868 -196.0308 10.4225 11.0386 10.0857

JOB |

Energies

Energy Value Units
SCF Done: -2351.08780291 Eh

Energy Value Units
HF -2351.0878029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2625 5.8949 -1.6215 7.4531

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.7787 -172.7868 -196.0308 10.4225 11.0386 10.0857

JOB |

Energies

Energy Value Units
SCF Done: -2351.08780291 Eh

Energy Value Units
HF -2351.0878029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2625 5.8949 -1.6215 7.4531

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.7787 -172.7868 -196.0308 10.4225 11.0386 10.0857

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2351.25267536 Eh

Energy Value Units
HF -2351.2526754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3814 5.8321 -1.4242 7.4323

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8292 -172.1725 -195.0014 9.7157 10.8618 9.9639

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