GENERAL INFO

Title: chlorsulfuron_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431509
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H12ClN5O4S
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

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Energies

Energy Value Units
SCF Done: -1897.93598740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2253 -2.3017 5.6053 6.0637

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3757 -150.4773 -151.1359 -0.0195 -21.2933 -4.3684

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Energies

Energy Value Units
SCF Done: -1897.93598740 Eh
Zero-point correction 0.249427 Eh
Thermal correction to Energy 0.270721 Eh
Thermal correction to Enthalpy 0.271665 Eh
Thermal correction to Gibbs Free Energy 0.197479 Eh
Sum of electronic and zero-point Energies -1897.686561 Eh
Sum of electronic and thermal Energies -1897.665267 Eh
Sum of electronic and thermal Enthalpies -1897.664322 Eh
Sum of electronic and thermal Free Energies -1897.738508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2253 -2.3017 5.6053 6.0637

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3757 -150.4773 -151.1359 -0.0195 -21.2933 -4.3684

JOB |

Energies

Energy Value Units
SCF Done: -1897.93598740 Eh

Energy Value Units
HF -1897.9359874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2253 -2.3017 5.6053 6.0637

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3757 -150.4773 -151.1359 -0.0195 -21.2933 -4.3684

JOB |

Energies

Energy Value Units
SCF Done: -1897.93598740 Eh

Energy Value Units
HF -1897.9359874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2253 -2.3017 5.6053 6.0637

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3757 -150.4773 -151.1359 -0.0195 -21.2933 -4.3684

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1898.06741483 Eh

Energy Value Units
HF -1898.0674148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3903 -2.1171 5.4510 5.8607

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6150 -149.1573 -150.2006 0.1587 -20.6806 -4.2254

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