GENERAL INFO

Title: orthosulfamuron_CONF442_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227343
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

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Energies

Energy Value Units
SCF Done: -1800.28991532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3512 6.3165 6.6519 14.5944

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.1085 -155.9711 -180.8958 -2.0334 17.5705 -9.0015

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Energies

Energy Value Units
SCF Done: -1800.28991532 Eh
Zero-point correction 0.376468 Eh
Thermal correction to Energy 0.404285 Eh
Thermal correction to Enthalpy 0.405230 Eh
Thermal correction to Gibbs Free Energy 0.317838 Eh
Sum of electronic and zero-point Energies -1799.913447 Eh
Sum of electronic and thermal Energies -1799.885630 Eh
Sum of electronic and thermal Enthalpies -1799.884686 Eh
Sum of electronic and thermal Free Energies -1799.972077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3512 6.3165 6.6519 14.5944

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.1085 -155.9711 -180.8958 -2.0334 17.5705 -9.0015

JOB |

Energies

Energy Value Units
SCF Done: -1800.28991532 Eh

Energy Value Units
HF -1800.2899153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3512 6.3165 6.6519 14.5944

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.1085 -155.9711 -180.8958 -2.0334 17.5705 -9.0015

JOB |

Energies

Energy Value Units
SCF Done: -1800.28991532 Eh

Energy Value Units
HF -1800.2899153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3512 6.3165 6.6519 14.5944

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.1085 -155.9711 -180.8958 -2.0334 17.5705 -9.0015

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1800.44478639 Eh

Energy Value Units
HF -1800.4447864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2692 6.0846 6.5527 14.3860

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.4738 -155.2503 -179.9261 -1.7558 17.0013 -8.7539

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