GENERAL INFO

Title: penoxsulam_CONF43_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431101
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: -2165.87811556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8390 -0.9724 5.2937 7.9412

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.9589 -188.2368 -187.9404 -3.7291 -15.1542 -0.5700

JOB |

Energies

Energy Value Units
SCF Done: -2165.87811556 Eh
Zero-point correction 0.316958 Eh
Thermal correction to Energy 0.345852 Eh
Thermal correction to Enthalpy 0.346796 Eh
Thermal correction to Gibbs Free Energy 0.255646 Eh
Sum of electronic and zero-point Energies -2165.561157 Eh
Sum of electronic and thermal Energies -2165.532264 Eh
Sum of electronic and thermal Enthalpies -2165.531319 Eh
Sum of electronic and thermal Free Energies -2165.622469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8390 -0.9724 5.2937 7.9412

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.9589 -188.2368 -187.9404 -3.7291 -15.1542 -0.5700

JOB |

Energies

Energy Value Units
SCF Done: -2165.87811556 Eh

Energy Value Units
HF -2165.8781156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8390 -0.9724 5.2937 7.9412

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.9589 -188.2368 -187.9404 -3.7291 -15.1542 -0.5700

JOB |

Energies

Energy Value Units
SCF Done: -2165.87811556 Eh

Energy Value Units
HF -2165.8781156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8390 -0.9724 5.2937 7.9412

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.9589 -188.2368 -187.9404 -3.7291 -15.1542 -0.5700

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2166.05415781 Eh

Energy Value Units
HF -2166.0541578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6891 -0.9675 4.9678 7.6145

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.3049 -186.5824 -186.7473 -3.7264 -14.4459 -0.5024

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