GENERAL INFO

Title: azimsulfuron_CONF43_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431560
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H16N10O5S
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: -1827.25614230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4571 -5.2660 0.0252 10.8244

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0275 -170.7015 -184.7631 8.3427 -9.1173 2.7242

JOB |

Energies

Energy Value Units
SCF Done: -1827.25614230 Eh
Zero-point correction 0.329901 Eh
Thermal correction to Energy 0.356836 Eh
Thermal correction to Enthalpy 0.357780 Eh
Thermal correction to Gibbs Free Energy 0.272061 Eh
Sum of electronic and zero-point Energies -1826.926241 Eh
Sum of electronic and thermal Energies -1826.899306 Eh
Sum of electronic and thermal Enthalpies -1826.898362 Eh
Sum of electronic and thermal Free Energies -1826.984081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4571 -5.2660 0.0252 10.8244

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0275 -170.7014 -184.7631 8.3427 -9.1173 2.7242

JOB |

Energies

Energy Value Units
SCF Done: -1827.25614230 Eh

Energy Value Units
HF -1827.2561423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4571 -5.2660 0.0252 10.8244

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0275 -170.7014 -184.7631 8.3427 -9.1173 2.7242

JOB |

Energies

Energy Value Units
SCF Done: -1827.25614230 Eh

Energy Value Units
HF -1827.2561423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4571 -5.2660 0.0252 10.8244

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0275 -170.7014 -184.7631 8.3427 -9.1173 2.7242

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1827.41032086 Eh

Energy Value Units
HF -1827.4103209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5034 -4.9871 -0.0541 10.7326

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4415 -169.7484 -183.4633 8.2639 -8.5614 2.6338

Report data Creative Commons License
This HTML file Creative Commons License