GENERAL INFO

Title: fomesafen_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365368
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
-1.0961 0.2033 -2.7465 2.9642

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.7836 -172.3814 -175.1913 18.4142 10.4851 -2.6068

JOB |

Energies

Energy Value Units
SCF Done: -2296.73835847 Eh
Zero-point correction 0.246097 Eh
Thermal correction to Energy 0.271470 Eh
Thermal correction to Enthalpy 0.272414 Eh
Thermal correction to Gibbs Free Energy 0.186244 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 -2296.552114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0961 0.2033 -2.7465 2.9642

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.7836 -172.3814 -175.1913 18.4142 10.4851 -2.6068

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
-1.0961 0.2033 -2.7465 2.9642

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.7836 -172.3814 -175.1913 18.4142 10.4851 -2.6068

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
-1.0961 0.2033 -2.7465 2.9642

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.7836 -172.3814 -175.1913 18.4142 10.4851 -2.6068

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2296.89612775 Eh

Energy Value Units
HF -2296.8961277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9614 0.1585 -2.6958 2.8665

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.5009 -170.9270 -174.1765 17.7102 10.0816 -2.8045

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