GENERAL INFO

Title: mesosulfuron-methyl_CONF263_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431176
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: -2408.15375533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2978 13.7294 0.9461 15.5773

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.0470 -157.6649 -214.3555 6.6889 30.6541 -7.2668

JOB |

Energies

Energy Value Units
SCF Done: -2408.15375533 Eh
Zero-point correction 0.400340 Eh
Thermal correction to Energy 0.433497 Eh
Thermal correction to Enthalpy 0.434441 Eh
Thermal correction to Gibbs Free Energy 0.333107 Eh
Sum of electronic and zero-point Energies -2407.753416 Eh
Sum of electronic and thermal Energies -2407.720259 Eh
Sum of electronic and thermal Enthalpies -2407.719315 Eh
Sum of electronic and thermal Free Energies -2407.820648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2978 13.7294 0.9461 15.5773

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.0470 -157.6649 -214.3555 6.6889 30.6541 -7.2668

JOB |

Energies

Energy Value Units
SCF Done: -2408.15375533 Eh

Energy Value Units
HF -2408.1537553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2978 13.7294 0.9461 15.5773

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.0470 -157.6649 -214.3555 6.6889 30.6541 -7.2668

JOB |

Energies

Energy Value Units
SCF Done: -2408.15375533 Eh

Energy Value Units
HF -2408.1537553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2978 13.7294 0.9461 15.5773

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.0470 -157.6649 -214.3555 6.6889 30.6541 -7.2668

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2408.36746724 Eh

Energy Value Units
HF -2408.3674672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3802 13.1759 1.1799 15.1481

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.8025 -157.9381 -212.4852 6.9078 30.3950 -7.4232

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