GENERAL INFO

Title: pyroxsulam_CONF47_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430922
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H13F3N6O5S
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1944.10328839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0653 2.0685 10.7377 14.8622

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7266 -148.6897 -173.1991 -15.4974 16.0621 0.3134

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Energies

Energy Value Units
SCF Done: -1944.10328838 Eh
Zero-point correction 0.290219 Eh
Thermal correction to Energy 0.316498 Eh
Thermal correction to Enthalpy 0.317442 Eh
Thermal correction to Gibbs Free Energy 0.232038 Eh
Sum of electronic and zero-point Energies -1943.813069 Eh
Sum of electronic and thermal Energies -1943.786790 Eh
Sum of electronic and thermal Enthalpies -1943.785846 Eh
Sum of electronic and thermal Free Energies -1943.871250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0653 2.0685 10.7377 14.8622

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7266 -148.6897 -173.1991 -15.4974 16.0621 0.3134

JOB |

Energies

Energy Value Units
SCF Done: -1944.10328838 Eh

Energy Value Units
HF -1944.1032884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0653 2.0685 10.7377 14.8623

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7266 -148.6897 -173.1991 -15.4974 16.0621 0.3134

JOB |

Energies

Energy Value Units
SCF Done: -1944.10328838 Eh

Energy Value Units
HF -1944.1032884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0653 2.0685 10.7377 14.8623

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7266 -148.6897 -173.1991 -15.4974 16.0621 0.3134

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1944.26460718 Eh

Energy Value Units
HF -1944.2646072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7895 2.1102 10.2975 14.3640

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3074 -147.7153 -172.1591 -15.7767 15.1178 0.4103

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