GENERAL INFO

Title: flucetosulfuron_CONF84_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431379
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H22FN5O8S
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: -2073.28399305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8438 3.0454 -0.5155 3.5972

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9299 -210.2559 -201.1869 15.6866 0.1547 -3.5522

JOB |

Energies

Energy Value Units
SCF Done: -2073.28399305 Eh
Zero-point correction 0.417669 Eh
Thermal correction to Energy 0.450108 Eh
Thermal correction to Enthalpy 0.451052 Eh
Thermal correction to Gibbs Free Energy 0.352905 Eh
Sum of electronic and zero-point Energies -2072.866324 Eh
Sum of electronic and thermal Energies -2072.833885 Eh
Sum of electronic and thermal Enthalpies -2072.832941 Eh
Sum of electronic and thermal Free Energies -2072.931088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8438 3.0454 -0.5155 3.5972

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9299 -210.2559 -201.1869 15.6866 0.1547 -3.5522

JOB |

Energies

Energy Value Units
SCF Done: -2073.28399305 Eh

Energy Value Units
HF -2073.283993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8438 3.0454 -0.5155 3.5972

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9299 -210.2559 -201.1869 15.6866 0.1547 -3.5522

JOB |

Energies

Energy Value Units
SCF Done: -2073.28399305 Eh

Energy Value Units
HF -2073.283993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8438 3.0454 -0.5155 3.5972

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9299 -210.2559 -201.1869 15.6866 0.1547 -3.5522

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2073.45391721 Eh

Energy Value Units
HF -2073.4539172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9713 2.9795 -0.3177 3.5867

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5263 -208.3585 -199.7900 15.0668 0.0171 -3.6230

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