GENERAL INFO

Title: metazosulfuron_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431161
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H18ClN7O7S
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: -2351.09081798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5247 4.6188 1.8930 8.2151

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.4467 -186.4636 -190.1550 1.6572 -5.6931 11.3327

JOB |

Energies

Energy Value Units
SCF Done: -2351.09081798 Eh
Zero-point correction 0.358682 Eh
Thermal correction to Energy 0.388439 Eh
Thermal correction to Enthalpy 0.389383 Eh
Thermal correction to Gibbs Free Energy 0.296898 Eh
Sum of electronic and zero-point Energies -2350.732136 Eh
Sum of electronic and thermal Energies -2350.702379 Eh
Sum of electronic and thermal Enthalpies -2350.701435 Eh
Sum of electronic and thermal Free Energies -2350.793920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5247 4.6188 1.8930 8.2151

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.4467 -186.4636 -190.1550 1.6572 -5.6931 11.3327

JOB |

Energies

Energy Value Units
SCF Done: -2351.09081798 Eh

Energy Value Units
HF -2351.090818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5247 4.6188 1.8930 8.2151

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.4467 -186.4636 -190.1550 1.6572 -5.6931 11.3327

JOB |

Energies

Energy Value Units
SCF Done: -2351.09081798 Eh

Energy Value Units
HF -2351.090818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5247 4.6188 1.8930 8.2151

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.4467 -186.4636 -190.1550 1.6572 -5.6931 11.3327

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2351.25459090 Eh

Energy Value Units
HF -2351.2545909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6051 4.5213 2.0311 8.2580

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.4533 -185.5159 -189.1614 1.8850 -5.6181 11.1119

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