GENERAL INFO

Title: fomesafen_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365367
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H10ClF3N2O6S
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: -2296.73831275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1464 -0.1210 -2.5849 2.8304

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.7115 -172.3831 -175.0416 18.3471 -11.1711 2.7675

JOB |

Energies

Energy Value Units
SCF Done: -2296.73831275 Eh
Zero-point correction 0.246073 Eh
Thermal correction to Energy 0.271454 Eh
Thermal correction to Enthalpy 0.272398 Eh
Thermal correction to Gibbs Free Energy 0.186083 Eh
Sum of electronic and zero-point Energies -2296.492240 Eh
Sum of electronic and thermal Energies -2296.466859 Eh
Sum of electronic and thermal Enthalpies -2296.465915 Eh
Sum of electronic and thermal Free Energies -2296.552229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1464 -0.1210 -2.5849 2.8304

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.7115 -172.3831 -175.0416 18.3471 -11.1711 2.7675

JOB |

Energies

Energy Value Units
SCF Done: -2296.73831275 Eh

Energy Value Units
HF -2296.7383128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1464 -0.1210 -2.5849 2.8304

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.7115 -172.3831 -175.0416 18.3471 -11.1711 2.7675

JOB |

Energies

Energy Value Units
SCF Done: -2296.73831275 Eh

Energy Value Units
HF -2296.7383128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1464 -0.1210 -2.5849 2.8304

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.7115 -172.3831 -175.0416 18.3471 -11.1711 2.7675

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2296.89609927 Eh

Energy Value Units
HF -2296.8960993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0114 -0.0770 -2.5334 2.7289

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.4223 -170.9211 -174.0281 17.6439 -10.7840 2.9863

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