GENERAL INFO

Title: cinosulfuron_CONF148_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431494
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

JOB |

Energies

Energy Value Units
SCF Done: -1782.01419156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6726 6.1067 -7.0049 9.3173

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4370 -158.2594 -169.3726 -26.2992 6.8274 2.8100

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Energies

Energy Value Units
SCF Done: -1782.01419156 Eh
Zero-point correction 0.358395 Eh
Thermal correction to Energy 0.385379 Eh
Thermal correction to Enthalpy 0.386323 Eh
Thermal correction to Gibbs Free Energy 0.300284 Eh
Sum of electronic and zero-point Energies -1781.655797 Eh
Sum of electronic and thermal Energies -1781.628813 Eh
Sum of electronic and thermal Enthalpies -1781.627869 Eh
Sum of electronic and thermal Free Energies -1781.713908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6726 6.1067 -7.0049 9.3173

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4370 -158.2594 -169.3726 -26.2992 6.8274 2.8100

JOB |

Energies

Energy Value Units
SCF Done: -1782.01419156 Eh

Energy Value Units
HF -1782.0141916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6726 6.1067 -7.0049 9.3173

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4370 -158.2594 -169.3726 -26.2992 6.8274 2.8100

JOB |

Energies

Energy Value Units
SCF Done: -1782.01419156 Eh

Energy Value Units
HF -1782.0141916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6726 6.1067 -7.0049 9.3173

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4370 -158.2594 -169.3726 -26.2992 6.8274 2.8100

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1782.16501634 Eh

Energy Value Units
HF -1782.1650163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9751 6.0375 -6.7136 9.0816

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3695 -158.0131 -168.4170 -25.5868 6.6807 2.8651

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