GENERAL INFO

Title: halosulfuron-methyl_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431312
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H15ClN6O7S
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: -2218.34260573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9070 3.7978 -2.3605 6.6388

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6512 -169.3697 -174.5612 -2.0787 -12.5312 8.5817

JOB |

Energies

Energy Value Units
SCF Done: -2218.34260573 Eh
Zero-point correction 0.306713 Eh
Thermal correction to Energy 0.334491 Eh
Thermal correction to Enthalpy 0.335435 Eh
Thermal correction to Gibbs Free Energy 0.246156 Eh
Sum of electronic and zero-point Energies -2218.035893 Eh
Sum of electronic and thermal Energies -2218.008115 Eh
Sum of electronic and thermal Enthalpies -2218.007171 Eh
Sum of electronic and thermal Free Energies -2218.096450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9070 3.7978 -2.3605 6.6388

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6512 -169.3697 -174.5612 -2.0787 -12.5311 8.5817

JOB |

Energies

Energy Value Units
SCF Done: -2218.34260573 Eh

Energy Value Units
HF -2218.3426057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9070 3.7978 -2.3605 6.6388

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6512 -169.3697 -174.5612 -2.0787 -12.5312 8.5817

JOB |

Energies

Energy Value Units
SCF Done: -2218.34260573 Eh

Energy Value Units
HF -2218.3426057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9070 3.7978 -2.3605 6.6388

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6512 -169.3697 -174.5612 -2.0787 -12.5311 8.5817

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2218.49799351 Eh

Energy Value Units
HF -2218.4979935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9780 3.7381 -2.1863 6.5980

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5716 -168.2561 -173.5132 -1.6819 -12.1805 8.4148

Report data Creative Commons License
This HTML file Creative Commons License