GENERAL INFO

Title: rimsulfuron_CONF15_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227223
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H17N5O7S2
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: -2140.84747324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1727 -8.6169 5.3613 12.4275

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3972 -174.6959 -165.9249 -18.7811 4.9893 -3.9569

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Energies

Energy Value Units
SCF Done: -2140.84747324 Eh
Zero-point correction 0.329564 Eh
Thermal correction to Energy 0.356921 Eh
Thermal correction to Enthalpy 0.357865 Eh
Thermal correction to Gibbs Free Energy 0.270066 Eh
Sum of electronic and zero-point Energies -2140.517909 Eh
Sum of electronic and thermal Energies -2140.490552 Eh
Sum of electronic and thermal Enthalpies -2140.489608 Eh
Sum of electronic and thermal Free Energies -2140.577407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1727 -8.6169 5.3613 12.4275

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3972 -174.6959 -165.9249 -18.7811 4.9893 -3.9569

JOB |

Energies

Energy Value Units
SCF Done: -2140.84747324 Eh

Energy Value Units
HF -2140.8474732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1727 -8.6169 5.3613 12.4275

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3972 -174.6959 -165.9249 -18.7811 4.9893 -3.9569

JOB |

Energies

Energy Value Units
SCF Done: -2140.84747324 Eh

Energy Value Units
HF -2140.8474732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1727 -8.6169 5.3613 12.4275

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3972 -174.6959 -165.9249 -18.7811 4.9893 -3.9569

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2141.03916453 Eh

Energy Value Units
HF -2141.0391645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1917 -8.1311 5.2269 12.0481

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3112 -173.2478 -164.9480 -18.4009 4.7109 -3.8670

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