GENERAL INFO

Title: halosulfuron-methyl_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431315
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: -2218.34257852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9498 3.9310 -2.2316 6.7032

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6622 -170.5971 -173.7517 0.9679 12.5395 8.4100

JOB |

Energies

Energy Value Units
SCF Done: -2218.34257852 Eh
Zero-point correction 0.306749 Eh
Thermal correction to Energy 0.334517 Eh
Thermal correction to Enthalpy 0.335462 Eh
Thermal correction to Gibbs Free Energy 0.245561 Eh
Sum of electronic and zero-point Energies -2218.035830 Eh
Sum of electronic and thermal Energies -2218.008061 Eh
Sum of electronic and thermal Enthalpies -2218.007117 Eh
Sum of electronic and thermal Free Energies -2218.097018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9498 3.9310 -2.2316 6.7032

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6622 -170.5971 -173.7517 0.9679 12.5395 8.4100

JOB |

Energies

Energy Value Units
SCF Done: -2218.34257852 Eh

Energy Value Units
HF -2218.3425785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9498 3.9310 -2.2316 6.7032

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6622 -170.5971 -173.7517 0.9679 12.5395 8.4100

JOB |

Energies

Energy Value Units
SCF Done: -2218.34257852 Eh

Energy Value Units
HF -2218.3425785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9498 3.9310 -2.2316 6.7032

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6622 -170.5971 -173.7517 0.9679 12.5395 8.4100

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2218.49795838 Eh

Energy Value Units
HF -2218.4979584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0208 3.8611 -2.0620 6.6610

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5924 -169.4526 -172.7201 0.6014 12.1623 8.2468

Report data Creative Commons License
This HTML file Creative Commons License