GENERAL INFO

Title: mesosulfuron-methyl_CONF249_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431179
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H21N5O9S2
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: -2408.15542784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1112 -4.2890 -6.1383 9.6654

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.3762 -210.9545 -217.2687 -41.3296 3.7968 21.3464

JOB |

Energies

Energy Value Units
SCF Done: -2408.15542784 Eh
Zero-point correction 0.400882 Eh
Thermal correction to Energy 0.433755 Eh
Thermal correction to Enthalpy 0.434699 Eh
Thermal correction to Gibbs Free Energy 0.333880 Eh
Sum of electronic and zero-point Energies -2407.754546 Eh
Sum of electronic and thermal Energies -2407.721673 Eh
Sum of electronic and thermal Enthalpies -2407.720729 Eh
Sum of electronic and thermal Free Energies -2407.821548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1112 -4.2890 -6.1383 9.6654

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.3762 -210.9545 -217.2687 -41.3296 3.7968 21.3464

JOB |

Energies

Energy Value Units
SCF Done: -2408.15542785 Eh

Energy Value Units
HF -2408.1554278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1112 -4.2890 -6.1383 9.6654

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.3762 -210.9545 -217.2687 -41.3296 3.7968 21.3464

JOB |

Energies

Energy Value Units
SCF Done: -2408.15542784 Eh

Energy Value Units
HF -2408.1554278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1112 -4.2890 -6.1383 9.6654

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.3762 -210.9545 -217.2687 -41.3296 3.7968 21.3464

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2408.36908622 Eh

Energy Value Units
HF -2408.3690862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0487 -4.2523 -5.9932 9.5178

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.3127 -208.6925 -215.4409 -40.2987 3.9008 20.9616

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