GENERAL INFO

Title: fenoxasulfone_CONF76_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369509
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: -2218.20965919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5804 4.1906 0.3703 7.8103

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3345 -148.3658 -152.4480 2.9415 8.0777 -10.9288

JOB |

Energies

Energy Value Units
SCF Done: -2218.20965919 Eh
Zero-point correction 0.296083 Eh
Thermal correction to Energy 0.318877 Eh
Thermal correction to Enthalpy 0.319822 Eh
Thermal correction to Gibbs Free Energy 0.241774 Eh
Sum of electronic and zero-point Energies -2217.913576 Eh
Sum of electronic and thermal Energies -2217.890782 Eh
Sum of electronic and thermal Enthalpies -2217.889838 Eh
Sum of electronic and thermal Free Energies -2217.967885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5804 4.1906 0.3703 7.8103

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3345 -148.3658 -152.4480 2.9415 8.0777 -10.9288

JOB |

Energies

Energy Value Units
SCF Done: -2218.20965919 Eh

Energy Value Units
HF -2218.2096592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5804 4.1906 0.3703 7.8103

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3345 -148.3658 -152.4480 2.9415 8.0777 -10.9288

JOB |

Energies

Energy Value Units
SCF Done: -2218.20965919 Eh

Energy Value Units
HF -2218.2096592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5804 4.1906 0.3703 7.8103

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3345 -148.3658 -152.4480 2.9415 8.0777 -10.9288

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2218.33047530 Eh

Energy Value Units
HF -2218.3304753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3713 4.0669 0.3192 7.5654

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4330 -147.6167 -151.6164 2.8179 7.7827 -10.5499

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