GENERAL INFO

Title: flupyrsulfuron-methyl-Na_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431353
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
-1.8469 2.4435 2.4030 3.8931

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2073 -175.6218 -190.9831 2.4467 21.7705 -2.6967

JOB |

Energies

Energy Value Units
SCF Done: -2078.60642437 Eh
Zero-point correction 0.311217 Eh
Thermal correction to Energy 0.340648 Eh
Thermal correction to Enthalpy 0.341592 Eh
Thermal correction to Gibbs Free Energy 0.247049 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 -2078.359376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8469 2.4435 2.4030 3.8931

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2073 -175.6218 -190.9831 2.4467 21.7705 -2.6967

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
-1.8469 2.4435 2.4030 3.8931

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2073 -175.6218 -190.9831 2.4467 21.7705 -2.6967

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
-1.8469 2.4435 2.4030 3.8931

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2073 -175.6218 -190.9831 2.4467 21.7705 -2.6967

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2078.77756217 Eh

Energy Value Units
HF -2078.7775622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0751 2.2118 2.4875 3.9225

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4168 -174.6211 -189.3895 2.1761 20.8698 -2.6903

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