GENERAL INFO

Title: sulfentrazone_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365237
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H10Cl2F2N4O3S
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: -2388.50744766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2636 2.2620 0.5596 2.3451

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9067 -165.0040 -151.4079 16.0565 14.9229 -3.7837

JOB |

Energies

Energy Value Units
SCF Done: -2388.50744766 Eh
Zero-point correction 0.219660 Eh
Thermal correction to Energy 0.241990 Eh
Thermal correction to Enthalpy 0.242934 Eh
Thermal correction to Gibbs Free Energy 0.164677 Eh
Sum of electronic and zero-point Energies -2388.287788 Eh
Sum of electronic and thermal Energies -2388.265457 Eh
Sum of electronic and thermal Enthalpies -2388.264513 Eh
Sum of electronic and thermal Free Energies -2388.342771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2636 2.2620 0.5596 2.3451

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9067 -165.0040 -151.4079 16.0565 14.9229 -3.7837

JOB |

Energies

Energy Value Units
SCF Done: -2388.50744766 Eh

Energy Value Units
HF -2388.5074477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2636 2.2620 0.5596 2.3451

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9067 -165.0040 -151.4079 16.0565 14.9229 -3.7837

JOB |

Energies

Energy Value Units
SCF Done: -2388.50744766 Eh

Energy Value Units
HF -2388.5074477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2636 2.2620 0.5596 2.3451

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9067 -165.0040 -151.4079 16.0565 14.9229 -3.7837

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2388.64511349 Eh

Energy Value Units
HF -2388.6451135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3296 2.0719 0.4005 2.1358

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1678 -163.4437 -150.6401 15.7612 14.3569 -3.6013

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