GENERAL INFO

Title: metazosulfuron_CONF455_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227420
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

JOB |

Energies

Energy Value Units
SCF Done: -2351.05984018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4675 4.3578 -1.0431 5.6659

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2456 -178.9581 -194.2630 3.4792 8.4423 8.9627

JOB |

Energies

Energy Value Units
SCF Done: -2351.05984018 Eh
Zero-point correction 0.360215 Eh
Thermal correction to Energy 0.389866 Eh
Thermal correction to Enthalpy 0.390810 Eh
Thermal correction to Gibbs Free Energy 0.298254 Eh
Sum of electronic and zero-point Energies -2350.699625 Eh
Sum of electronic and thermal Energies -2350.669974 Eh
Sum of electronic and thermal Enthalpies -2350.669030 Eh
Sum of electronic and thermal Free Energies -2350.761587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4675 4.3578 -1.0431 5.6659

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2456 -178.9581 -194.2630 3.4792 8.4423 8.9627

JOB |

Energies

Energy Value Units
SCF Done: -2351.05984018 Eh

Energy Value Units
HF -2351.0598402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4675 4.3578 -1.0431 5.6659

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2456 -178.9581 -194.2630 3.4792 8.4423 8.9627

JOB |

Energies

Energy Value Units
SCF Done: -2351.05984018 Eh

Energy Value Units
HF -2351.0598402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4675 4.3578 -1.0431 5.6659

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2456 -178.9581 -194.2630 3.4792 8.4423 8.9627

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2351.22708264 Eh

Energy Value Units
HF -2351.2270826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5307 4.2501 -0.8886 5.5963

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.3241 -178.3735 -193.2792 3.1732 8.1332 8.7438

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