GENERAL INFO

Title: orthosulfamuron_CONF438_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227340
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: -1800.29401225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4920 1.8613 9.0607 16.3583

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.8892 -163.9209 -183.9929 20.9164 -22.4650 -2.7741

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Energies

Energy Value Units
SCF Done: -1800.29401225 Eh
Zero-point correction 0.376020 Eh
Thermal correction to Energy 0.403925 Eh
Thermal correction to Enthalpy 0.404869 Eh
Thermal correction to Gibbs Free Energy 0.316834 Eh
Sum of electronic and zero-point Energies -1799.917992 Eh
Sum of electronic and thermal Energies -1799.890087 Eh
Sum of electronic and thermal Enthalpies -1799.889143 Eh
Sum of electronic and thermal Free Energies -1799.977178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4920 1.8613 9.0607 16.3583

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.8892 -163.9209 -183.9929 20.9165 -22.4650 -2.7741

JOB |

Energies

Energy Value Units
SCF Done: -1800.29401225 Eh

Energy Value Units
HF -1800.2940122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4920 1.8613 9.0607 16.3583

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.8892 -163.9209 -183.9929 20.9164 -22.4650 -2.7741

JOB |

Energies

Energy Value Units
SCF Done: -1800.29401225 Eh

Energy Value Units
HF -1800.2940122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4920 1.8613 9.0607 16.3583

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.8892 -163.9209 -183.9929 20.9164 -22.4650 -2.7741

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1800.44770786 Eh

Energy Value Units
HF -1800.4477079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.3681 1.6834 8.9183 16.1579

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.5413 -162.9823 -182.9085 20.1857 -21.7417 -2.5825

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