GENERAL INFO

Title: pyrazosulfuron-ethyl_CONF64_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431018
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H18N6O7S
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: -1798.05894265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7943 4.7773 -3.1884 7.4816

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5714 -161.5285 -169.9010 -7.7604 -7.3114 2.7578

JOB |

Energies

Energy Value Units
SCF Done: -1798.05894265 Eh
Zero-point correction 0.345321 Eh
Thermal correction to Energy 0.372980 Eh
Thermal correction to Enthalpy 0.373924 Eh
Thermal correction to Gibbs Free Energy 0.285223 Eh
Sum of electronic and zero-point Energies -1797.713621 Eh
Sum of electronic and thermal Energies -1797.685962 Eh
Sum of electronic and thermal Enthalpies -1797.685018 Eh
Sum of electronic and thermal Free Energies -1797.773720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7943 4.7773 -3.1884 7.4816

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5714 -161.5285 -169.9010 -7.7604 -7.3114 2.7578

JOB |

Energies

Energy Value Units
SCF Done: -1798.05894265 Eh

Energy Value Units
HF -1798.0589426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7943 4.7773 -3.1884 7.4816

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5714 -161.5285 -169.9010 -7.7604 -7.3114 2.7578

JOB |

Energies

Energy Value Units
SCF Done: -1798.05894265 Eh

Energy Value Units
HF -1798.0589426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7943 4.7773 -3.1884 7.4816

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5714 -161.5285 -169.9010 -7.7604 -7.3114 2.7578

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1798.21129014 Eh

Energy Value Units
HF -1798.2112901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8617 4.7125 -3.0198 7.4137

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8327 -160.4990 -168.8701 -7.4342 -6.8712 2.6072

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