GENERAL INFO

Title: metsulfuron-methyl_CONF31_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431137
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H15N5O6S
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: -1666.26619480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8661 -0.8527 -5.8014 6.5267

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0186 -169.9941 -156.8622 4.5024 14.5585 5.7845

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Energies

Energy Value Units
SCF Done: -1666.26619480 Eh
Zero-point correction 0.301708 Eh
Thermal correction to Energy 0.326188 Eh
Thermal correction to Enthalpy 0.327133 Eh
Thermal correction to Gibbs Free Energy 0.246375 Eh
Sum of electronic and zero-point Energies -1665.964486 Eh
Sum of electronic and thermal Energies -1665.940006 Eh
Sum of electronic and thermal Enthalpies -1665.939062 Eh
Sum of electronic and thermal Free Energies -1666.019820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8661 -0.8527 -5.8014 6.5267

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0186 -169.9941 -156.8622 4.5024 14.5585 5.7845

JOB |

Energies

Energy Value Units
SCF Done: -1666.26619480 Eh

Energy Value Units
HF -1666.2661948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8661 -0.8527 -5.8014 6.5267

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0186 -169.9941 -156.8622 4.5024 14.5585 5.7845

JOB |

Energies

Energy Value Units
SCF Done: -1666.26619480 Eh

Energy Value Units
HF -1666.2661948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8661 -0.8527 -5.8014 6.5267

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0186 -169.9941 -156.8622 4.5024 14.5585 5.7845

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1666.40784185 Eh

Energy Value Units
HF -1666.4078418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0316 -0.8259 -5.5544 6.3816

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1731 -168.9425 -155.9365 4.7853 14.1531 5.8760

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