GENERAL INFO

Title: fomesafen_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286461
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: -2296.73835847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0957 -0.2018 -2.7459 2.9634

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.7853 -172.3710 -175.1930 18.4175 -10.4853 2.6103

JOB |

Energies

Energy Value Units
SCF Done: -2296.73835847 Eh
Zero-point correction 0.246097 Eh
Thermal correction to Energy 0.271469 Eh
Thermal correction to Enthalpy 0.272413 Eh
Thermal correction to Gibbs Free Energy 0.186247 Eh
Sum of electronic and zero-point Energies -2296.492262 Eh
Sum of electronic and thermal Energies -2296.466889 Eh
Sum of electronic and thermal Enthalpies -2296.465945 Eh
Sum of electronic and thermal Free Energies -2296.552112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0957 -0.2018 -2.7459 2.9634

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.7853 -172.3710 -175.1930 18.4175 -10.4853 2.6103

JOB |

Energies

Energy Value Units
SCF Done: -2296.73835847 Eh

Energy Value Units
HF -2296.7383585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0957 -0.2018 -2.7459 2.9634

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.7853 -172.3710 -175.1930 18.4175 -10.4853 2.6103

JOB |

Energies

Energy Value Units
SCF Done: -2296.73835847 Eh

Energy Value Units
HF -2296.7383585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0957 -0.2018 -2.7459 2.9634

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.7853 -172.3710 -175.1930 18.4175 -10.4853 2.6103

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2296.89612552 Eh

Energy Value Units
HF -2296.8961255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9609 -0.1571 -2.6953 2.8658

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.5027 -170.9170 -174.1782 17.7133 -10.0819 2.8080

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