GENERAL INFO

Title: tefuryltrione_CONF17_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377541
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H23ClO7S
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: -2161.34124832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7536 6.2255 -0.9400 10.7827

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5800 -193.0773 -182.6894 -4.5514 0.4701 0.9568

JOB |

Energies

Energy Value Units
SCF Done: -2161.34124832 Eh
Zero-point correction 0.409523 Eh
Thermal correction to Energy 0.437102 Eh
Thermal correction to Enthalpy 0.438046 Eh
Thermal correction to Gibbs Free Energy 0.348941 Eh
Sum of electronic and zero-point Energies -2160.931725 Eh
Sum of electronic and thermal Energies -2160.904146 Eh
Sum of electronic and thermal Enthalpies -2160.903202 Eh
Sum of electronic and thermal Free Energies -2160.992308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7536 6.2255 -0.9400 10.7827

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5800 -193.0773 -182.6894 -4.5514 0.4701 0.9568

JOB |

Energies

Energy Value Units
SCF Done: -2161.34124832 Eh

Energy Value Units
HF -2161.3412483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7536 6.2255 -0.9400 10.7827

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5800 -193.0773 -182.6894 -4.5514 0.4701 0.9568

JOB |

Energies

Energy Value Units
SCF Done: -2161.34124832 Eh

Energy Value Units
HF -2161.3412483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7536 6.2255 -0.9400 10.7827

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5800 -193.0773 -182.6894 -4.5514 0.4701 0.9568

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2161.48067253 Eh

Energy Value Units
HF -2161.4806725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4353 5.9327 -0.8730 10.3496

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3957 -191.9229 -181.9240 -4.1047 0.3726 0.9372

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