GENERAL INFO

Title: metazosulfuron_CONF65_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431166
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H18ClN7O7S
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: -2351.08770665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6204 1.6354 -2.8116 12.0670

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.6315 -185.5727 -195.6085 8.0795 -8.8793 1.4853

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Energies

Energy Value Units
SCF Done: -2351.08770665 Eh
Zero-point correction 0.359098 Eh
Thermal correction to Energy 0.388804 Eh
Thermal correction to Enthalpy 0.389749 Eh
Thermal correction to Gibbs Free Energy 0.297824 Eh
Sum of electronic and zero-point Energies -2350.728609 Eh
Sum of electronic and thermal Energies -2350.698902 Eh
Sum of electronic and thermal Enthalpies -2350.697958 Eh
Sum of electronic and thermal Free Energies -2350.789883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6204 1.6354 -2.8117 12.0670

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.6315 -185.5727 -195.6085 8.0795 -8.8793 1.4853

JOB |

Energies

Energy Value Units
SCF Done: -2351.08770665 Eh

Energy Value Units
HF -2351.0877067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6204 1.6354 -2.8117 12.0670

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.6315 -185.5727 -195.6085 8.0795 -8.8793 1.4853

JOB |

Energies

Energy Value Units
SCF Done: -2351.08770665 Eh

Energy Value Units
HF -2351.0877067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6204 1.6354 -2.8116 12.0670

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.6315 -185.5727 -195.6085 8.0795 -8.8793 1.4853

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2351.25307677 Eh

Energy Value Units
HF -2351.2530768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6648 1.6807 -2.6016 12.0690

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.5047 -184.4490 -194.5796 8.2938 -8.8891 1.6316

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