GENERAL INFO

Title: metazosulfuron_CONF415_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227425
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: -2351.06066740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4290 4.0720 -0.8673 5.3936

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2262 -178.7294 -194.2602 -4.4139 -7.6189 8.8637

JOB |

Energies

Energy Value Units
SCF Done: -2351.06066740 Eh
Zero-point correction 0.360401 Eh
Thermal correction to Energy 0.389917 Eh
Thermal correction to Enthalpy 0.390861 Eh
Thermal correction to Gibbs Free Energy 0.299136 Eh
Sum of electronic and zero-point Energies -2350.700267 Eh
Sum of electronic and thermal Energies -2350.670751 Eh
Sum of electronic and thermal Enthalpies -2350.669806 Eh
Sum of electronic and thermal Free Energies -2350.761532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4290 4.0720 -0.8673 5.3936

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2262 -178.7294 -194.2602 -4.4139 -7.6189 8.8638

JOB |

Energies

Energy Value Units
SCF Done: -2351.06066740 Eh

Energy Value Units
HF -2351.0606674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4290 4.0720 -0.8673 5.3936

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2262 -178.7294 -194.2602 -4.4139 -7.6189 8.8638

JOB |

Energies

Energy Value Units
SCF Done: -2351.06066740 Eh

Energy Value Units
HF -2351.0606674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4290 4.0720 -0.8673 5.3936

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2262 -178.7294 -194.2602 -4.4139 -7.6189 8.8638

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2351.22785958 Eh

Energy Value Units
HF -2351.2278596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4997 3.9889 -0.7424 5.3582

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.3108 -178.1077 -193.3175 -4.0482 -7.3842 8.5690

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