GENERAL INFO

Title: orthosulfamuron_CONF442_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227336
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: -1800.29401245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.4923 1.8568 9.0636 16.3597

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.8777 -163.9354 -183.9921 -20.9294 22.4638 -2.7657

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Energies

Energy Value Units
SCF Done: -1800.29401245 Eh
Zero-point correction 0.376016 Eh
Thermal correction to Energy 0.403923 Eh
Thermal correction to Enthalpy 0.404868 Eh
Thermal correction to Gibbs Free Energy 0.316820 Eh
Sum of electronic and zero-point Energies -1799.917997 Eh
Sum of electronic and thermal Energies -1799.890089 Eh
Sum of electronic and thermal Enthalpies -1799.889145 Eh
Sum of electronic and thermal Free Energies -1799.977193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.4923 1.8568 9.0636 16.3597

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.8777 -163.9354 -183.9921 -20.9294 22.4638 -2.7657

JOB |

Energies

Energy Value Units
SCF Done: -1800.29401245 Eh

Energy Value Units
HF -1800.2940124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.4923 1.8568 9.0636 16.3597

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.8777 -163.9354 -183.9921 -20.9294 22.4638 -2.7657

JOB |

Energies

Energy Value Units
SCF Done: -1800.29401245 Eh

Energy Value Units
HF -1800.2940124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.4923 1.8568 9.0636 16.3597

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.8777 -163.9354 -183.9921 -20.9294 22.4638 -2.7657

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1800.44771242 Eh

Energy Value Units
HF -1800.4477124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.3685 1.6790 8.9210 16.1592

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.5301 -162.9964 -182.9079 -20.1982 21.7405 -2.5742

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