GENERAL INFO

Title: cinosulfuron_CONF90_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431491
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H19N5O7S
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: -1782.01455240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0508 9.6494 -3.0497 10.5697

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3122 -163.0850 -178.0551 -13.6085 18.5616 -2.6579

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Energies

Energy Value Units
SCF Done: -1782.01455240 Eh
Zero-point correction 0.358475 Eh
Thermal correction to Energy 0.385472 Eh
Thermal correction to Enthalpy 0.386416 Eh
Thermal correction to Gibbs Free Energy 0.300142 Eh
Sum of electronic and zero-point Energies -1781.656078 Eh
Sum of electronic and thermal Energies -1781.629080 Eh
Sum of electronic and thermal Enthalpies -1781.628136 Eh
Sum of electronic and thermal Free Energies -1781.714410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0508 9.6494 -3.0497 10.5697

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3122 -163.0850 -178.0551 -13.6085 18.5616 -2.6579

JOB |

Energies

Energy Value Units
SCF Done: -1782.01455240 Eh

Energy Value Units
HF -1782.0145524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0508 9.6494 -3.0497 10.5697

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3122 -163.0850 -178.0551 -13.6085 18.5616 -2.6579

JOB |

Energies

Energy Value Units
SCF Done: -1782.01455240 Eh

Energy Value Units
HF -1782.0145524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0508 9.6494 -3.0497 10.5697

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3122 -163.0850 -178.0551 -13.6085 18.5616 -2.6579

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1782.16530526 Eh

Energy Value Units
HF -1782.1653053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2523 9.3894 -2.9360 10.3614

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4002 -162.6197 -176.6390 -13.5783 17.7593 -2.3781

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