GENERAL INFO

Title: flupyrsulfuron-methyl-Na_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431351
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H14F3N5O7S
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: -2078.60642437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8468 2.4436 2.4030 3.8931

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2065 -175.6228 -190.9823 -2.4454 -21.7706 -2.6987

JOB |

Energies

Energy Value Units
SCF Done: -2078.60642437 Eh
Zero-point correction 0.311216 Eh
Thermal correction to Energy 0.340648 Eh
Thermal correction to Enthalpy 0.341593 Eh
Thermal correction to Gibbs Free Energy 0.247042 Eh
Sum of electronic and zero-point Energies -2078.295208 Eh
Sum of electronic and thermal Energies -2078.265776 Eh
Sum of electronic and thermal Enthalpies -2078.264832 Eh
Sum of electronic and thermal Free Energies -2078.359382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8468 2.4436 2.4030 3.8931

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2065 -175.6228 -190.9823 -2.4454 -21.7706 -2.6987

JOB |

Energies

Energy Value Units
SCF Done: -2078.60642437 Eh

Energy Value Units
HF -2078.6064244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8468 2.4436 2.4030 3.8931

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2065 -175.6228 -190.9823 -2.4454 -21.7706 -2.6987

JOB |

Energies

Energy Value Units
SCF Done: -2078.60642437 Eh

Energy Value Units
HF -2078.6064244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8468 2.4436 2.4030 3.8931

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2065 -175.6228 -190.9823 -2.4454 -21.7706 -2.6987

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2078.77756346 Eh

Energy Value Units
HF -2078.7775635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0750 2.2120 2.4875 3.9225

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4160 -174.6221 -189.3887 -2.1749 -20.8698 -2.6922

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