GENERAL INFO

Title: fomesafen_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365370
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: -2296.73835845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0991 0.2017 -2.7433 2.9622

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.7783 -172.3711 -175.1947 18.4254 10.4689 -2.6131

JOB |

Energies

Energy Value Units
SCF Done: -2296.73835845 Eh
Zero-point correction 0.246097 Eh
Thermal correction to Energy 0.271469 Eh
Thermal correction to Enthalpy 0.272414 Eh
Thermal correction to Gibbs Free Energy 0.186248 Eh
Sum of electronic and zero-point Energies -2296.492261 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 -2296.552111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0991 0.2017 -2.7433 2.9622

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.7783 -172.3711 -175.1947 18.4254 10.4689 -2.6131

JOB |

Energies

Energy Value Units
SCF Done: -2296.73835845 Eh

Energy Value Units
HF -2296.7383584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0991 0.2017 -2.7433 2.9622

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.7783 -172.3711 -175.1947 18.4254 10.4689 -2.6131

JOB |

Energies

Energy Value Units
SCF Done: -2296.73835845 Eh

Energy Value Units
HF -2296.7383584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0991 0.2017 -2.7433 2.9622

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.7783 -172.3711 -175.1947 18.4254 10.4689 -2.6131

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2296.89612788 Eh

Energy Value Units
HF -2296.8961279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9643 0.1570 -2.6927 2.8645

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.4958 -170.9173 -174.1799 17.7208 10.0664 -2.8105

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