GENERAL INFO

Title: metsulfuron-methyl_CONF28_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431134
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: -1666.26933382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2417 -0.8480 -6.7677 7.5518

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5889 -175.4336 -154.0924 -0.2457 -15.4688 3.2025

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Energies

Energy Value Units
SCF Done: -1666.26933382 Eh
Zero-point correction 0.301798 Eh
Thermal correction to Energy 0.326078 Eh
Thermal correction to Enthalpy 0.327023 Eh
Thermal correction to Gibbs Free Energy 0.246997 Eh
Sum of electronic and zero-point Energies -1665.967536 Eh
Sum of electronic and thermal Energies -1665.943255 Eh
Sum of electronic and thermal Enthalpies -1665.942311 Eh
Sum of electronic and thermal Free Energies -1666.022337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2417 -0.8480 -6.7677 7.5518

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5889 -175.4336 -154.0924 -0.2457 -15.4688 3.2025

JOB |

Energies

Energy Value Units
SCF Done: -1666.26933382 Eh

Energy Value Units
HF -1666.2693338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2417 -0.8480 -6.7677 7.5518

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5889 -175.4336 -154.0924 -0.2457 -15.4688 3.2025

JOB |

Energies

Energy Value Units
SCF Done: -1666.26933382 Eh

Energy Value Units
HF -1666.2693338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2417 -0.8480 -6.7677 7.5518

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5889 -175.4336 -154.0924 -0.2457 -15.4688 3.2025

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1666.40979663 Eh

Energy Value Units
HF -1666.4097966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3808 -0.8392 -6.4837 7.3602

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8588 -174.3126 -153.1507 -0.5068 -15.1329 3.3535

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