GENERAL INFO

Title: tolylfluanid_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400494
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H13Cl2FN2O2S2
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: -2465.70700643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9047 -1.6254 2.9700 6.8065

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5653 -140.6368 -138.9726 -3.2763 0.5528 7.6663

JOB |

Energies

Energy Value Units
SCF Done: -2465.70700643 Eh
Zero-point correction 0.228300 Eh
Thermal correction to Energy 0.249298 Eh
Thermal correction to Enthalpy 0.250243 Eh
Thermal correction to Gibbs Free Energy 0.175795 Eh
Sum of electronic and zero-point Energies -2465.478706 Eh
Sum of electronic and thermal Energies -2465.457708 Eh
Sum of electronic and thermal Enthalpies -2465.456764 Eh
Sum of electronic and thermal Free Energies -2465.531211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9047 -1.6254 2.9700 6.8065

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5653 -140.6368 -138.9726 -3.2763 0.5528 7.6663

JOB |

Energies

Energy Value Units
SCF Done: -2465.70700643 Eh

Energy Value Units
HF -2465.7070064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9047 -1.6254 2.9700 6.8065

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5653 -140.6368 -138.9727 -3.2763 0.5528 7.6663

JOB |

Energies

Energy Value Units
SCF Done: -2465.70700643 Eh

Energy Value Units
HF -2465.7070064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9047 -1.6254 2.9700 6.8065

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5653 -140.6368 -138.9727 -3.2763 0.5528 7.6663

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2465.83341519 Eh

Energy Value Units
HF -2465.8334152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7147 -1.4648 2.7767 6.5203

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9268 -139.5497 -138.1618 -3.1400 0.3634 7.4047

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