GENERAL INFO

Title: bensulfuron-methyl_CONF473_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431551
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H18N4O7S
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: -1764.79758837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0876 4.8531 4.7333 7.9161

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1954 -169.6230 -172.7241 29.1412 15.4896 -12.1554

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Energies

Energy Value Units
SCF Done: -1764.79758837 Eh
Zero-point correction 0.347936 Eh
Thermal correction to Energy 0.374133 Eh
Thermal correction to Enthalpy 0.375077 Eh
Thermal correction to Gibbs Free Energy 0.292023 Eh
Sum of electronic and zero-point Energies -1764.449652 Eh
Sum of electronic and thermal Energies -1764.423456 Eh
Sum of electronic and thermal Enthalpies -1764.422512 Eh
Sum of electronic and thermal Free Energies -1764.505565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0876 4.8531 4.7333 7.9161

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1954 -169.6230 -172.7241 29.1412 15.4896 -12.1554

JOB |

Energies

Energy Value Units
SCF Done: -1764.79758837 Eh

Energy Value Units
HF -1764.7975884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0876 4.8531 4.7333 7.9161

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1954 -169.6230 -172.7241 29.1412 15.4896 -12.1554

JOB |

Energies

Energy Value Units
SCF Done: -1764.79758837 Eh

Energy Value Units
HF -1764.7975884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0876 4.8531 4.7333 7.9161

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1954 -169.6230 -172.7241 29.1412 15.4896 -12.1554

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1764.94377867 Eh

Energy Value Units
HF -1764.9437787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0195 4.8566 4.4677 7.7268

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9479 -168.5301 -171.5725 27.9479 15.2314 -11.9750

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