GENERAL INFO

Title: rimsulfuron_CONF21_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430906
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H17N5O7S2
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: -2140.85157593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4204 -8.9176 5.6999 13.5246

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1791 -173.1416 -165.0953 17.5354 -2.9186 -6.0377

JOB |

Energies

Energy Value Units
SCF Done: -2140.85157593 Eh
Zero-point correction 0.328789 Eh
Thermal correction to Energy 0.356361 Eh
Thermal correction to Enthalpy 0.357305 Eh
Thermal correction to Gibbs Free Energy 0.267996 Eh
Sum of electronic and zero-point Energies -2140.522786 Eh
Sum of electronic and thermal Energies -2140.495215 Eh
Sum of electronic and thermal Enthalpies -2140.494271 Eh
Sum of electronic and thermal Free Energies -2140.583580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4204 -8.9176 5.6999 13.5246

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1791 -173.1416 -165.0953 17.5354 -2.9186 -6.0377

JOB |

Energies

Energy Value Units
SCF Done: -2140.85157593 Eh

Energy Value Units
HF -2140.8515759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4204 -8.9176 5.6999 13.5246

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1791 -173.1416 -165.0953 17.5354 -2.9186 -6.0377

JOB |

Energies

Energy Value Units
SCF Done: -2140.85157593 Eh

Energy Value Units
HF -2140.8515759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4204 -8.9176 5.6999 13.5246

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1791 -173.1416 -165.0953 17.5354 -2.9186 -6.0377

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2141.04177898 Eh

Energy Value Units
HF -2141.041779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3903 -8.4173 5.5755 13.1276

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9498 -171.6816 -164.1554 17.1934 -2.7208 -5.9362

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