GENERAL INFO

Title: fenoxasulfone_CONF58_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369511
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H17Cl2NO4S
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: -2218.20925806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0406 -3.3257 2.1303 5.6502

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5067 -159.6243 -152.1004 16.4058 -0.2236 -11.9263

JOB |

Energies

Energy Value Units
SCF Done: -2218.20925806 Eh
Zero-point correction 0.296107 Eh
Thermal correction to Energy 0.318923 Eh
Thermal correction to Enthalpy 0.319867 Eh
Thermal correction to Gibbs Free Energy 0.241706 Eh
Sum of electronic and zero-point Energies -2217.913151 Eh
Sum of electronic and thermal Energies -2217.890335 Eh
Sum of electronic and thermal Enthalpies -2217.889391 Eh
Sum of electronic and thermal Free Energies -2217.967552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0406 -3.3257 2.1303 5.6502

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5067 -159.6243 -152.1004 16.4058 -0.2236 -11.9263

JOB |

Energies

Energy Value Units
SCF Done: -2218.20925806 Eh

Energy Value Units
HF -2218.2092581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0406 -3.3257 2.1303 5.6502

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5067 -159.6243 -152.1004 16.4058 -0.2236 -11.9263

JOB |

Energies

Energy Value Units
SCF Done: -2218.20925806 Eh

Energy Value Units
HF -2218.2092581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0406 -3.3257 2.1303 5.6502

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5067 -159.6243 -152.1004 16.4058 -0.2236 -11.9263

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2218.33002295 Eh

Energy Value Units
HF -2218.3300229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8843 -3.2495 2.0822 5.4756

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6115 -158.6206 -151.1316 15.4642 -0.1961 -11.4159

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