GENERAL INFO

Title: propyrisulfuron_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431046
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H18ClN7O5S
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: -2238.77855671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1387 9.9859 -1.8228 16.6032

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.3353 -175.0539 -187.3447 -18.5199 -11.3865 -0.1812

JOB |

Energies

Energy Value Units
SCF Done: -2238.77855671 Eh
Zero-point correction 0.355887 Eh
Thermal correction to Energy 0.383937 Eh
Thermal correction to Enthalpy 0.384881 Eh
Thermal correction to Gibbs Free Energy 0.296412 Eh
Sum of electronic and zero-point Energies -2238.422670 Eh
Sum of electronic and thermal Energies -2238.394620 Eh
Sum of electronic and thermal Enthalpies -2238.393676 Eh
Sum of electronic and thermal Free Energies -2238.482145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1387 9.9859 -1.8228 16.6032

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.3353 -175.0539 -187.3447 -18.5199 -11.3865 -0.1812

JOB |

Energies

Energy Value Units
SCF Done: -2238.77855671 Eh

Energy Value Units
HF -2238.7785567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1387 9.9859 -1.8228 16.6032

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.3353 -175.0539 -187.3447 -18.5199 -11.3865 -0.1812

JOB |

Energies

Energy Value Units
SCF Done: -2238.77855671 Eh

Energy Value Units
HF -2238.7785567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1387 9.9859 -1.8228 16.6032

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.3353 -175.0539 -187.3447 -18.5199 -11.3865 -0.1812

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2238.93518627 Eh

Energy Value Units
HF -2238.9351863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1903 9.8157 -1.6281 16.5222

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.2711 -174.0891 -186.2213 -18.1289 -11.0228 -0.2522

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