GENERAL INFO

Title: azimsulfuron_CONF50_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431564
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: -1827.24749573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3320 0.3348 -0.4935 9.3510

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1707 -181.5429 -178.7576 -3.7309 7.0825 14.4671

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Energies

Energy Value Units
SCF Done: -1827.24749573 Eh
Zero-point correction 0.330427 Eh
Thermal correction to Energy 0.357327 Eh
Thermal correction to Enthalpy 0.358271 Eh
Thermal correction to Gibbs Free Energy 0.271495 Eh
Sum of electronic and zero-point Energies -1826.917068 Eh
Sum of electronic and thermal Energies -1826.890169 Eh
Sum of electronic and thermal Enthalpies -1826.889224 Eh
Sum of electronic and thermal Free Energies -1826.976001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3320 0.3348 -0.4935 9.3510

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1707 -181.5429 -178.7576 -3.7309 7.0825 14.4671

JOB |

Energies

Energy Value Units
SCF Done: -1827.24749573 Eh

Energy Value Units
HF -1827.2474957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3320 0.3348 -0.4935 9.3510

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1707 -181.5429 -178.7576 -3.7309 7.0825 14.4671

JOB |

Energies

Energy Value Units
SCF Done: -1827.24749573 Eh

Energy Value Units
HF -1827.2474957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3320 0.3348 -0.4935 9.3510

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1707 -181.5429 -178.7576 -3.7309 7.0825 14.4671

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1827.40262988 Eh

Energy Value Units
HF -1827.4026299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3981 0.3782 -0.3271 9.4114

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4043 -180.2785 -177.6500 -4.0610 6.8704 14.2006

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