GENERAL INFO

Title: foramsulfuron_CONF159_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431335
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H20N6O7S
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: -1913.66999697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7843 1.6370 -1.6391 2.4457

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9075 -152.5135 -210.3094 16.1266 13.1377 -9.9937

JOB |

Energies

Energy Value Units
SCF Done: -1913.66999697 Eh
Zero-point correction 0.385213 Eh
Thermal correction to Energy 0.415865 Eh
Thermal correction to Enthalpy 0.416809 Eh
Thermal correction to Gibbs Free Energy 0.320950 Eh
Sum of electronic and zero-point Energies -1913.284784 Eh
Sum of electronic and thermal Energies -1913.254132 Eh
Sum of electronic and thermal Enthalpies -1913.253188 Eh
Sum of electronic and thermal Free Energies -1913.349047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7843 1.6370 -1.6391 2.4457

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9075 -152.5135 -210.3094 16.1266 13.1377 -9.9937

JOB |

Energies

Energy Value Units
SCF Done: -1913.66999697 Eh

Energy Value Units
HF -1913.669997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7843 1.6370 -1.6391 2.4457

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9075 -152.5135 -210.3094 16.1266 13.1377 -9.9937

JOB |

Energies

Energy Value Units
SCF Done: -1913.66999697 Eh

Energy Value Units
HF -1913.669997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7843 1.6370 -1.6391 2.4457

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9075 -152.5135 -210.3094 16.1266 13.1377 -9.9937

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1913.82803571 Eh

Energy Value Units
HF -1913.8280357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0240 1.7648 -1.5569 2.5665

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3878 -152.2529 -208.7730 15.7212 13.3428 -9.8897

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