GENERAL INFO

Title: azimsulfuron_CONF49_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431565
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H16N10O5S
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: -1827.24749269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3285 0.3488 -0.4832 9.3475

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1088 -181.5569 -178.7745 3.7117 -7.1248 14.4740

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Energies

Energy Value Units
SCF Done: -1827.24749269 Eh
Zero-point correction 0.330412 Eh
Thermal correction to Energy 0.357318 Eh
Thermal correction to Enthalpy 0.358263 Eh
Thermal correction to Gibbs Free Energy 0.271386 Eh
Sum of electronic and zero-point Energies -1826.917080 Eh
Sum of electronic and thermal Energies -1826.890174 Eh
Sum of electronic and thermal Enthalpies -1826.889230 Eh
Sum of electronic and thermal Free Energies -1826.976107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3285 0.3488 -0.4832 9.3475

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1088 -181.5569 -178.7745 3.7117 -7.1248 14.4739

JOB |

Energies

Energy Value Units
SCF Done: -1827.24749269 Eh

Energy Value Units
HF -1827.2474927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3285 0.3488 -0.4832 9.3475

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1088 -181.5569 -178.7746 3.7117 -7.1247 14.4740

JOB |

Energies

Energy Value Units
SCF Done: -1827.24749269 Eh

Energy Value Units
HF -1827.2474927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3285 0.3488 -0.4832 9.3475

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1088 -181.5569 -178.7745 3.7117 -7.1248 14.4740

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1827.40263379 Eh

Energy Value Units
HF -1827.4026338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3950 0.3916 -0.3168 9.4085

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3441 -180.2924 -177.6658 4.0419 -6.9097 14.2079

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