GENERAL INFO

Title: pyroxsulam_CONF44_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430924
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
10.0708 2.0675 10.7350 14.8639

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7448 -148.6931 -173.1939 15.4906 -16.0589 0.3178

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Energies

Energy Value Units
SCF Done: -1944.10328839 Eh
Zero-point correction 0.290221 Eh
Thermal correction to Energy 0.316499 Eh
Thermal correction to Enthalpy 0.317443 Eh
Thermal correction to Gibbs Free Energy 0.232043 Eh
Sum of electronic and zero-point Energies -1943.813068 Eh
Sum of electronic and thermal Energies -1943.786790 Eh
Sum of electronic and thermal Enthalpies -1943.785845 Eh
Sum of electronic and thermal Free Energies -1943.871245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0708 2.0675 10.7350 14.8639

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7448 -148.6931 -173.1939 15.4906 -16.0589 0.3178

JOB |

Energies

Energy Value Units
SCF Done: -1944.10328839 Eh

Energy Value Units
HF -1944.1032884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0708 2.0675 10.7350 14.8639

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7448 -148.6931 -173.1939 15.4906 -16.0589 0.3178

JOB |

Energies

Energy Value Units
SCF Done: -1944.10328839 Eh

Energy Value Units
HF -1944.1032884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0708 2.0675 10.7350 14.8639

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7448 -148.6931 -173.1939 15.4906 -16.0589 0.3178

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1944.26460547 Eh

Energy Value Units
HF -1944.2646055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7947 2.1093 10.2949 14.3656

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3248 -147.7184 -172.1538 15.7702 -15.1147 0.4145

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