GENERAL INFO

Title: foramsulfuron_CONF168_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431331
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: -1913.66999705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7865 1.6342 -1.6453 2.4488

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9481 -152.5089 -210.3014 16.1050 13.1299 -9.9998

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Energies

Energy Value Units
SCF Done: -1913.66999705 Eh
Zero-point correction 0.385216 Eh
Thermal correction to Energy 0.415866 Eh
Thermal correction to Enthalpy 0.416810 Eh
Thermal correction to Gibbs Free Energy 0.320958 Eh
Sum of electronic and zero-point Energies -1913.284782 Eh
Sum of electronic and thermal Energies -1913.254131 Eh
Sum of electronic and thermal Enthalpies -1913.253187 Eh
Sum of electronic and thermal Free Energies -1913.349039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7865 1.6342 -1.6453 2.4488

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9481 -152.5089 -210.3014 16.1050 13.1299 -9.9998

JOB |

Energies

Energy Value Units
SCF Done: -1913.66999705 Eh

Energy Value Units
HF -1913.6699971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7865 1.6342 -1.6453 2.4488

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9481 -152.5089 -210.3014 16.1050 13.1299 -9.9998

JOB |

Energies

Energy Value Units
SCF Done: -1913.66999705 Eh

Energy Value Units
HF -1913.6699971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7865 1.6342 -1.6453 2.4488

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9481 -152.5089 -210.3014 16.1050 13.1299 -9.9998

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1913.82803367 Eh

Energy Value Units
HF -1913.8280337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0262 1.7621 -1.5629 2.5692

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4277 -152.2485 -208.7648 15.7001 13.3351 -9.8957

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