GENERAL INFO

Title: orthosulfamuron_CONF436_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227348
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H20N6O6S
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: -1800.28995638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0495 7.2104 6.1152 14.5423

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.2995 -155.8280 -180.4463 -2.4421 -15.5368 -10.0572

JOB |

Energies

Energy Value Units
SCF Done: -1800.28995638 Eh
Zero-point correction 0.376667 Eh
Thermal correction to Energy 0.404486 Eh
Thermal correction to Enthalpy 0.405430 Eh
Thermal correction to Gibbs Free Energy 0.317168 Eh
Sum of electronic and zero-point Energies -1799.913289 Eh
Sum of electronic and thermal Energies -1799.885471 Eh
Sum of electronic and thermal Enthalpies -1799.884527 Eh
Sum of electronic and thermal Free Energies -1799.972789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0495 7.2104 6.1152 14.5423

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.2996 -155.8280 -180.4463 -2.4421 -15.5368 -10.0572

JOB |

Energies

Energy Value Units
SCF Done: -1800.28995638 Eh

Energy Value Units
HF -1800.2899564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0495 7.2104 6.1152 14.5423

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.2995 -155.8280 -180.4462 -2.4421 -15.5368 -10.0572

JOB |

Energies

Energy Value Units
SCF Done: -1800.28995638 Eh

Energy Value Units
HF -1800.2899564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0495 7.2104 6.1152 14.5423

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.2995 -155.8280 -180.4462 -2.4421 -15.5368 -10.0572

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1800.44484700 Eh

Energy Value Units
HF -1800.444847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9777 6.9636 6.0291 14.3301

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.6302 -155.1047 -179.4841 -2.5959 -15.0302 -9.7994

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