GENERAL INFO

Title: sulfentrazone_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365238
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: -2388.50700394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1051 1.1392 3.8660 4.0317

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0786 -162.5046 -153.0454 -16.8937 -6.8399 -6.7246

JOB |

Energies

Energy Value Units
SCF Done: -2388.50700394 Eh
Zero-point correction 0.219626 Eh
Thermal correction to Energy 0.241986 Eh
Thermal correction to Enthalpy 0.242930 Eh
Thermal correction to Gibbs Free Energy 0.164342 Eh
Sum of electronic and zero-point Energies -2388.287378 Eh
Sum of electronic and thermal Energies -2388.265018 Eh
Sum of electronic and thermal Enthalpies -2388.264074 Eh
Sum of electronic and thermal Free Energies -2388.342662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1051 1.1392 3.8660 4.0317

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0786 -162.5046 -153.0454 -16.8937 -6.8399 -6.7246

JOB |

Energies

Energy Value Units
SCF Done: -2388.50700394 Eh

Energy Value Units
HF -2388.5070039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1051 1.1392 3.8660 4.0317

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0786 -162.5046 -153.0454 -16.8937 -6.8399 -6.7246

JOB |

Energies

Energy Value Units
SCF Done: -2388.50700394 Eh

Energy Value Units
HF -2388.5070039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1051 1.1392 3.8660 4.0317

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0786 -162.5046 -153.0454 -16.8937 -6.8399 -6.7246

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2388.64485426 Eh

Energy Value Units
HF -2388.6448543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0407 0.9760 3.6909 3.8180

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3946 -161.1306 -152.0789 -16.7642 -6.1166 -6.2774

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