GENERAL INFO

Title: orthosulfamuron_CONF440_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227338
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1800.29401259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4918 1.8544 9.0696 16.3623

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.8600 -163.9479 -184.0021 20.9481 -22.4664 -2.7551

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Energies

Energy Value Units
SCF Done: -1800.29401259 Eh
Zero-point correction 0.376013 Eh
Thermal correction to Energy 0.403922 Eh
Thermal correction to Enthalpy 0.404866 Eh
Thermal correction to Gibbs Free Energy 0.316817 Eh
Sum of electronic and zero-point Energies -1799.917999 Eh
Sum of electronic and thermal Energies -1799.890091 Eh
Sum of electronic and thermal Enthalpies -1799.889146 Eh
Sum of electronic and thermal Free Energies -1799.977195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4918 1.8544 9.0696 16.3623

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.8600 -163.9479 -184.0021 20.9481 -22.4664 -2.7551

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Energies

Energy Value Units
SCF Done: -1800.29401259 Eh

Energy Value Units
HF -1800.2940126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4918 1.8544 9.0696 16.3623

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.8600 -163.9479 -184.0021 20.9481 -22.4664 -2.7551

JOB |

Energies

Energy Value Units
SCF Done: -1800.29401258 Eh

Energy Value Units
HF -1800.2940126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4918 1.8544 9.0696 16.3623

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.8600 -163.9479 -184.0021 20.9481 -22.4664 -2.7551

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1800.44771048 Eh

Energy Value Units
HF -1800.4477105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.3681 1.6765 8.9269 16.1619

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.5127 -163.0087 -182.9178 20.2164 -21.7433 -2.5636

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