GENERAL INFO

Title: metsulfuron-methyl_2_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227381
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1666.26738949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8423 4.1372 -6.8192 8.0205

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4367 -150.5970 -158.4933 -12.7530 19.1514 4.6468

JOB |

Energies

Energy Value Units
SCF Done: -1666.26738949 Eh
Zero-point correction 0.300848 Eh
Thermal correction to Energy 0.325658 Eh
Thermal correction to Enthalpy 0.326603 Eh
Thermal correction to Gibbs Free Energy 0.243752 Eh
Sum of electronic and zero-point Energies -1665.966541 Eh
Sum of electronic and thermal Energies -1665.941731 Eh
Sum of electronic and thermal Enthalpies -1665.940787 Eh
Sum of electronic and thermal Free Energies -1666.023637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8423 4.1372 -6.8192 8.0205

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4367 -150.5970 -158.4933 -12.7530 19.1514 4.6468

JOB |

Energies

Energy Value Units
SCF Done: -1666.26738949 Eh

Energy Value Units
HF -1666.2673895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8423 4.1372 -6.8192 8.0205

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4367 -150.5970 -158.4933 -12.7530 19.1514 4.6468

JOB |

Energies

Energy Value Units
SCF Done: -1666.26738949 Eh

Energy Value Units
HF -1666.2673895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8423 4.1372 -6.8192 8.0205

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4367 -150.5970 -158.4933 -12.7530 19.1514 4.6468

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1666.40809762 Eh

Energy Value Units
HF -1666.4080976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7590 4.1943 -6.5533 7.8175

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3191 -149.5226 -157.4986 -12.6099 18.7639 4.5967

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