GENERAL INFO

Title: metazosulfuron_CONF49_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431175
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: -2351.05984020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4680 4.3573 -1.0428 5.6657

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2463 -178.9578 -194.2647 3.4783 8.4398 8.9646

JOB |

Energies

Energy Value Units
SCF Done: -2351.05984020 Eh
Zero-point correction 0.360216 Eh
Thermal correction to Energy 0.389867 Eh
Thermal correction to Enthalpy 0.390811 Eh
Thermal correction to Gibbs Free Energy 0.298253 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
-3.4680 4.3573 -1.0428 5.6657

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2463 -178.9578 -194.2647 3.4783 8.4398 8.9646

JOB |

Energies

Energy Value Units
SCF Done: -2351.05984020 Eh

Energy Value Units
HF -2351.0598402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4680 4.3573 -1.0428 5.6657

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2463 -178.9578 -194.2647 3.4783 8.4398 8.9646

JOB |

Energies

Energy Value Units
SCF Done: -2351.05984020 Eh

Energy Value Units
HF -2351.0598402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4680 4.3573 -1.0428 5.6657

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2463 -178.9578 -194.2647 3.4783 8.4398 8.9646

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2351.22708294 Eh

Energy Value Units
HF -2351.2270829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5311 4.2496 -0.8883 5.5962

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.3250 -178.3732 -193.2809 3.1724 8.1308 8.7456

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