GENERAL INFO

Title: penoxsulam_CONF68_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431099
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: -2165.87698128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7338 -2.2579 6.1914 8.7354

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.8090 -187.5789 -182.2282 2.0625 1.0432 11.5993

JOB |

Energies

Energy Value Units
SCF Done: -2165.87698128 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 0.254514 Eh
Sum of electronic and zero-point Energies -2165.560292 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 -2165.622467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7338 -2.2579 6.1914 8.7354

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.8090 -187.5789 -182.2282 2.0625 1.0432 11.5993

JOB |

Energies

Energy Value Units
SCF Done: -2165.87698128 Eh

Energy Value Units
HF -2165.8769813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7338 -2.2579 6.1914 8.7354

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.8090 -187.5789 -182.2282 2.0625 1.0432 11.5993

JOB |

Energies

Energy Value Units
SCF Done: -2165.87698128 Eh

Energy Value Units
HF -2165.8769813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7338 -2.2579 6.1914 8.7354

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.8090 -187.5789 -182.2282 2.0625 1.0432 11.5993

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2166.05317985 Eh

Energy Value Units
HF -2166.0531799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5941 -2.0927 5.8617 8.3686

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.0535 -185.9574 -181.3539 2.3945 0.9215 10.9819

Report data Creative Commons License
This HTML file Creative Commons License