GENERAL INFO

Title: pyrazosulfuron-ethyl_CONF88_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431013
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H18N6O7S
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: -1798.06325131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3683 -0.2369 -1.1167 8.4458

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1956 -188.0185 -163.4778 -3.6096 4.7551 0.3307

JOB |

Energies

Energy Value Units
SCF Done: -1798.06325131 Eh
Zero-point correction 0.345530 Eh
Thermal correction to Energy 0.372831 Eh
Thermal correction to Enthalpy 0.373775 Eh
Thermal correction to Gibbs Free Energy 0.287708 Eh
Sum of electronic and zero-point Energies -1797.717721 Eh
Sum of electronic and thermal Energies -1797.690420 Eh
Sum of electronic and thermal Enthalpies -1797.689476 Eh
Sum of electronic and thermal Free Energies -1797.775544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3683 -0.2369 -1.1167 8.4458

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1956 -188.0185 -163.4778 -3.6096 4.7551 0.3307

JOB |

Energies

Energy Value Units
SCF Done: -1798.06325131 Eh

Energy Value Units
HF -1798.0632513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3683 -0.2369 -1.1167 8.4458

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1956 -188.0185 -163.4778 -3.6096 4.7551 0.3307

JOB |

Energies

Energy Value Units
SCF Done: -1798.06325131 Eh

Energy Value Units
HF -1798.0632513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3683 -0.2369 -1.1167 8.4458

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1956 -188.0185 -163.4778 -3.6096 4.7551 0.3307

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1798.21457801 Eh

Energy Value Units
HF -1798.214578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4675 -0.4150 -0.9148 8.5269

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4871 -187.1191 -162.5182 -4.0153 4.4506 0.3403

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