GENERAL INFO

Title: penoxsulam_CONF241_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431102
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H14F5N5O5S
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: -2165.87698135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7314 -2.2563 6.1921 8.7340

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.8015 -187.5897 -182.2277 2.0696 1.0415 11.5909

JOB |

Energies

Energy Value Units
SCF Done: -2165.87698135 Eh
Zero-point correction 0.316688 Eh
Thermal correction to Energy 0.345708 Eh
Thermal correction to Enthalpy 0.346652 Eh
Thermal correction to Gibbs Free Energy 0.254502 Eh
Sum of electronic and zero-point Energies -2165.560294 Eh
Sum of electronic and thermal Energies -2165.531273 Eh
Sum of electronic and thermal Enthalpies -2165.530329 Eh
Sum of electronic and thermal Free Energies -2165.622479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7314 -2.2563 6.1921 8.7340

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.8015 -187.5897 -182.2277 2.0696 1.0415 11.5909

JOB |

Energies

Energy Value Units
SCF Done: -2165.87698135 Eh

Energy Value Units
HF -2165.8769813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7314 -2.2563 6.1921 8.7340

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.8015 -187.5897 -182.2277 2.0696 1.0415 11.5909

JOB |

Energies

Energy Value Units
SCF Done: -2165.87698135 Eh

Energy Value Units
HF -2165.8769813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7314 -2.2563 6.1921 8.7340

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.8015 -187.5897 -182.2277 2.0696 1.0415 11.5909

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2166.05318015 Eh

Energy Value Units
HF -2166.0531802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5918 -2.0912 5.8624 8.3671

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.0464 -185.9673 -181.3533 2.4014 0.9200 10.9742

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