GENERAL INFO

Title: penoxsulam_CONF69_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431098
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: -2165.87698131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7312 -2.2573 6.1916 8.7337

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.8017 -187.5866 -182.2269 2.0661 1.0452 11.5950

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Energies

Energy Value Units
SCF Done: -2165.87698131 Eh
Zero-point correction 0.316689 Eh
Thermal correction to Energy 0.345709 Eh
Thermal correction to Enthalpy 0.346653 Eh
Thermal correction to Gibbs Free Energy 0.254507 Eh
Sum of electronic and zero-point Energies -2165.560292 Eh
Sum of electronic and thermal Energies -2165.531272 Eh
Sum of electronic and thermal Enthalpies -2165.530328 Eh
Sum of electronic and thermal Free Energies -2165.622474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7312 -2.2573 6.1916 8.7337

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.8017 -187.5866 -182.2269 2.0661 1.0452 11.5950

JOB |

Energies

Energy Value Units
SCF Done: -2165.87698131 Eh

Energy Value Units
HF -2165.8769813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7312 -2.2573 6.1916 8.7337

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.8017 -187.5866 -182.2269 2.0661 1.0452 11.5950

JOB |

Energies

Energy Value Units
SCF Done: -2165.87698131 Eh

Energy Value Units
HF -2165.8769813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7312 -2.2573 6.1916 8.7337

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.8017 -187.5866 -182.2269 2.0661 1.0452 11.5950

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2166.05318121 Eh

Energy Value Units
HF -2166.0531812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5916 -2.0921 5.8619 8.3669

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.0464 -185.9647 -181.3526 2.3982 0.9235 10.9779

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