GENERAL INFO

Title: fenoxasulfone_CONF78_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369508
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: -2218.20965921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5792 4.1918 0.3678 7.8097

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3255 -148.3764 -152.4442 -2.9390 -8.0823 -10.9312

JOB |

Energies

Energy Value Units
SCF Done: -2218.20965921 Eh
Zero-point correction 0.296082 Eh
Thermal correction to Energy 0.318878 Eh
Thermal correction to Enthalpy 0.319822 Eh
Thermal correction to Gibbs Free Energy 0.241761 Eh
Sum of electronic and zero-point Energies -2217.913577 Eh
Sum of electronic and thermal Energies -2217.890781 Eh
Sum of electronic and thermal Enthalpies -2217.889837 Eh
Sum of electronic and thermal Free Energies -2217.967899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5792 4.1918 0.3678 7.8097

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3255 -148.3764 -152.4442 -2.9390 -8.0823 -10.9312

JOB |

Energies

Energy Value Units
SCF Done: -2218.20965921 Eh

Energy Value Units
HF -2218.2096592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5792 4.1918 0.3678 7.8097

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3255 -148.3764 -152.4442 -2.9390 -8.0823 -10.9312

JOB |

Energies

Energy Value Units
SCF Done: -2218.20965921 Eh

Energy Value Units
HF -2218.2096592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5792 4.1918 0.3678 7.8097

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3255 -148.3764 -152.4442 -2.9390 -8.0823 -10.9312

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2218.33047847 Eh

Energy Value Units
HF -2218.3304785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3701 4.0679 0.3168 7.5648

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4241 -147.6268 -151.6129 -2.8154 -7.7872 -10.5521

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