GENERAL INFO

Title: cloransulam-methyl_CONF57_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430750
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H13ClFN5O5S
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: -2187.95018059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4403 11.6993 2.9446 14.7236

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8117 -168.4735 -173.9015 12.6311 7.4599 -3.1442

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Energies

Energy Value Units
SCF Done: -2187.95018059 Eh
Zero-point correction 0.287086 Eh
Thermal correction to Energy 0.311945 Eh
Thermal correction to Enthalpy 0.312889 Eh
Thermal correction to Gibbs Free Energy 0.231783 Eh
Sum of electronic and zero-point Energies -2187.663095 Eh
Sum of electronic and thermal Energies -2187.638235 Eh
Sum of electronic and thermal Enthalpies -2187.637291 Eh
Sum of electronic and thermal Free Energies -2187.718397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4403 11.6993 2.9446 14.7236

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8117 -168.4735 -173.9015 12.6311 7.4599 -3.1442

JOB |

Energies

Energy Value Units
SCF Done: -2187.95018059 Eh

Energy Value Units
HF -2187.9501806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4403 11.6993 2.9446 14.7236

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8117 -168.4735 -173.9015 12.6311 7.4599 -3.1442

JOB |

Energies

Energy Value Units
SCF Done: -2187.95018059 Eh

Energy Value Units
HF -2187.9501806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4403 11.6993 2.9446 14.7236

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8117 -168.4735 -173.9015 12.6311 7.4599 -3.1442

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2188.10176555 Eh

Energy Value Units
HF -2188.1017656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2202 11.5481 2.8400 14.4567

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4545 -167.3955 -172.8248 11.9203 7.4179 -3.2451

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