GENERAL INFO

Title: metsulfuron-methyl_CONF19_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431139
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H15N5O6S
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1666.26625476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0547 3.9065 -6.5067 7.6623

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4130 -150.5688 -158.3853 12.1528 -17.9292 4.6889

JOB |

Energies

Energy Value Units
SCF Done: -1666.26625476 Eh
Zero-point correction 0.301316 Eh
Thermal correction to Energy 0.326082 Eh
Thermal correction to Enthalpy 0.327027 Eh
Thermal correction to Gibbs Free Energy 0.244183 Eh
Sum of electronic and zero-point Energies -1665.964938 Eh
Sum of electronic and thermal Energies -1665.940172 Eh
Sum of electronic and thermal Enthalpies -1665.939228 Eh
Sum of electronic and thermal Free Energies -1666.022071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0547 3.9065 -6.5067 7.6623

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4130 -150.5688 -158.3853 12.1528 -17.9292 4.6889

JOB |

Energies

Energy Value Units
SCF Done: -1666.26625476 Eh

Energy Value Units
HF -1666.2662548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0547 3.9065 -6.5067 7.6623

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4130 -150.5688 -158.3853 12.1528 -17.9292 4.6889

JOB |

Energies

Energy Value Units
SCF Done: -1666.26625476 Eh

Energy Value Units
HF -1666.2662548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0547 3.9065 -6.5067 7.6623

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4130 -150.5688 -158.3853 12.1528 -17.9292 4.6889

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1666.40786910 Eh

Energy Value Units
HF -1666.4078691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9591 3.9466 -6.2672 7.4682

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2891 -149.5654 -157.4262 11.9698 -17.5470 4.6247

Report data Creative Commons License
This HTML file Creative Commons License