GENERAL INFO

Title: orthosulfamuron_CONF446_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431103
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: -1800.29400325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.7890 1.9834 8.6713 16.4092

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.1440 -163.4862 -183.3007 20.4705 -21.9442 -3.1265

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Energies

Energy Value Units
SCF Done: -1800.29400325 Eh
Zero-point correction 0.375970 Eh
Thermal correction to Energy 0.402987 Eh
Thermal correction to Enthalpy 0.403931 Eh
Thermal correction to Gibbs Free Energy 0.319277 Eh
Sum of electronic and zero-point Energies -1799.918033 Eh
Sum of electronic and thermal Energies -1799.891016 Eh
Sum of electronic and thermal Enthalpies -1799.890072 Eh
Sum of electronic and thermal Free Energies -1799.974726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.7890 1.9834 8.6713 16.4092

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.1440 -163.4862 -183.3007 20.4705 -21.9442 -3.1265

JOB |

Energies

Energy Value Units
SCF Done: -1800.29400325 Eh

Energy Value Units
HF -1800.2940032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.7890 1.9834 8.6713 16.4092

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.1440 -163.4862 -183.3007 20.4705 -21.9442 -3.1265

JOB |

Energies

Energy Value Units
SCF Done: -1800.29400325 Eh

Energy Value Units
HF -1800.2940032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.7890 1.9834 8.6713 16.4092

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.1440 -163.4862 -183.3007 20.4705 -21.9442 -3.1265

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1800.44765823 Eh

Energy Value Units
HF -1800.4476582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.6567 1.8035 8.5374 16.2064

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.7647 -162.5462 -182.2332 19.7591 -21.2489 -2.9257

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