GENERAL INFO

Title: sulfometuron-methyl_CONF187_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430901
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H16N4O5S
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: -1574.97112421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2944 7.5280 6.6905 10.9487

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8890 -144.9413 -157.9997 3.4277 -19.7764 -5.2602

JOB |

Energies

Energy Value Units
SCF Done: -1574.97112421 Eh
Zero-point correction 0.307433 Eh
Thermal correction to Energy 0.331503 Eh
Thermal correction to Enthalpy 0.332447 Eh
Thermal correction to Gibbs Free Energy 0.251507 Eh
Sum of electronic and zero-point Energies -1574.663691 Eh
Sum of electronic and thermal Energies -1574.639622 Eh
Sum of electronic and thermal Enthalpies -1574.638677 Eh
Sum of electronic and thermal Free Energies -1574.719617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2944 7.5280 6.6905 10.9487

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8890 -144.9413 -157.9997 3.4277 -19.7764 -5.2602

JOB |

Energies

Energy Value Units
SCF Done: -1574.97112421 Eh

Energy Value Units
HF -1574.9711242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2944 7.5280 6.6905 10.9487

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8890 -144.9413 -157.9997 3.4277 -19.7764 -5.2602

JOB |

Energies

Energy Value Units
SCF Done: -1574.97112421 Eh

Energy Value Units
HF -1574.9711242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2944 7.5280 6.6905 10.9487

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8890 -144.9413 -157.9997 3.4277 -19.7764 -5.2602

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1575.10458303 Eh

Energy Value Units
HF -1575.104583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2344 7.4168 6.4527 10.7040

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7107 -144.2892 -156.9765 2.9759 -19.2228 -5.0986

Report data Creative Commons License
This HTML file Creative Commons License