GENERAL INFO

Title: orthosulfamuron_CONF437_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227347
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: -1800.28995495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0588 7.1863 6.1218 14.5402

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.3243 -155.8153 -180.4621 -2.3085 -15.5503 -10.0335

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Energies

Energy Value Units
SCF Done: -1800.28995495 Eh
Zero-point correction 0.376671 Eh
Thermal correction to Energy 0.404489 Eh
Thermal correction to Enthalpy 0.405433 Eh
Thermal correction to Gibbs Free Energy 0.317126 Eh
Sum of electronic and zero-point Energies -1799.913284 Eh
Sum of electronic and thermal Energies -1799.885466 Eh
Sum of electronic and thermal Enthalpies -1799.884522 Eh
Sum of electronic and thermal Free Energies -1799.972829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0588 7.1863 6.1218 14.5402

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.3243 -155.8153 -180.4621 -2.3085 -15.5503 -10.0335

JOB |

Energies

Energy Value Units
SCF Done: -1800.28995495 Eh

Energy Value Units
HF -1800.289955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0588 7.1863 6.1218 14.5402

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.3243 -155.8153 -180.4621 -2.3085 -15.5503 -10.0335

JOB |

Energies

Energy Value Units
SCF Done: -1800.28995495 Eh

Energy Value Units
HF -1800.289955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0588 7.1863 6.1218 14.5402

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.3243 -155.8153 -180.4621 -2.3085 -15.5503 -10.0335

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1800.44484424 Eh

Energy Value Units
HF -1800.4448442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9868 6.9398 6.0355 14.3282

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.6563 -155.0925 -179.4996 -2.4657 -15.0429 -9.7759

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