GENERAL INFO

Title: orthosulfamuron_CONF440_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227345
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: -1800.28991537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3524 6.3138 6.6517 14.5940

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.1172 -155.9680 -180.8982 2.0434 -17.5717 -8.9955

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Energies

Energy Value Units
SCF Done: -1800.28991537 Eh
Zero-point correction 0.376463 Eh
Thermal correction to Energy 0.404283 Eh
Thermal correction to Enthalpy 0.405228 Eh
Thermal correction to Gibbs Free Energy 0.317830 Eh
Sum of electronic and zero-point Energies -1799.913452 Eh
Sum of electronic and thermal Energies -1799.885632 Eh
Sum of electronic and thermal Enthalpies -1799.884688 Eh
Sum of electronic and thermal Free Energies -1799.972085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3524 6.3138 6.6517 14.5940

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.1172 -155.9680 -180.8982 2.0434 -17.5717 -8.9955

JOB |

Energies

Energy Value Units
SCF Done: -1800.28991537 Eh

Energy Value Units
HF -1800.2899154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3524 6.3138 6.6517 14.5940

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.1172 -155.9680 -180.8982 2.0434 -17.5717 -8.9955

JOB |

Energies

Energy Value Units
SCF Done: -1800.28991537 Eh

Energy Value Units
HF -1800.2899154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3524 6.3138 6.6517 14.5940

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.1172 -155.9680 -180.8982 2.0434 -17.5717 -8.9955

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1800.44478538 Eh

Energy Value Units
HF -1800.4447854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2704 6.0819 6.5525 14.3857

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.4825 -155.2473 -179.9287 1.7656 -17.0023 -8.7481

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