GENERAL INFO

Title: nicosulfuron_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431118
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H18N6O6S
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: -1760.94870752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1182 -9.1957 6.1380 12.1832

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1460 -167.3506 -154.3142 22.0025 -13.3578 -1.7324

JOB |

Energies

Energy Value Units
SCF Done: -1760.94870752 Eh
Zero-point correction 0.345582 Eh
Thermal correction to Energy 0.373203 Eh
Thermal correction to Enthalpy 0.374147 Eh
Thermal correction to Gibbs Free Energy 0.284669 Eh
Sum of electronic and zero-point Energies -1760.603126 Eh
Sum of electronic and thermal Energies -1760.575505 Eh
Sum of electronic and thermal Enthalpies -1760.574561 Eh
Sum of electronic and thermal Free Energies -1760.664039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1182 -9.1957 6.1380 12.1832

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1460 -167.3506 -154.3142 22.0025 -13.3578 -1.7324

JOB |

Energies

Energy Value Units
SCF Done: -1760.94870752 Eh

Energy Value Units
HF -1760.9487075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1182 -9.1957 6.1380 12.1832

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1460 -167.3506 -154.3142 22.0025 -13.3578 -1.7324

JOB |

Energies

Energy Value Units
SCF Done: -1760.94870752 Eh

Energy Value Units
HF -1760.9487075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1182 -9.1957 6.1380 12.1832

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1460 -167.3506 -154.3142 22.0025 -13.3578 -1.7324

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1761.09469578 Eh

Energy Value Units
HF -1761.0946958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2956 -8.8986 5.9180 11.9269

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3261 -166.2990 -153.7086 22.3430 -12.7002 -1.6888

Report data Creative Commons License
This HTML file Creative Commons License