GENERAL INFO

Title: rimsulfuron_CONF14_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430913
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: -2140.84747337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1710 -8.6181 5.3571 12.4255

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3823 -174.6951 -165.9280 18.7847 -4.9752 -3.9676

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Energies

Energy Value Units
SCF Done: -2140.84747337 Eh
Zero-point correction 0.329567 Eh
Thermal correction to Energy 0.356921 Eh
Thermal correction to Enthalpy 0.357866 Eh
Thermal correction to Gibbs Free Energy 0.270084 Eh
Sum of electronic and zero-point Energies -2140.517906 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 -2140.577389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1710 -8.6181 5.3571 12.4255

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3823 -174.6951 -165.9280 18.7847 -4.9752 -3.9676

JOB |

Energies

Energy Value Units
SCF Done: -2140.84747337 Eh

Energy Value Units
HF -2140.8474734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1710 -8.6181 5.3571 12.4255

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3823 -174.6951 -165.9280 18.7847 -4.9752 -3.9676

JOB |

Energies

Energy Value Units
SCF Done: -2140.84747337 Eh

Energy Value Units
HF -2140.8474734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1710 -8.6181 5.3571 12.4255

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3823 -174.6951 -165.9280 18.7847 -4.9752 -3.9676

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2141.03916347 Eh

Energy Value Units
HF -2141.0391635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1901 -8.1322 5.2229 12.0461

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2967 -173.2470 -164.9512 18.4043 -4.6974 -3.8772

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