GENERAL INFO

Title: tefuryltrione_CONF27_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377540
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: -2161.34104535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8038 6.3245 -0.6140 10.8574

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.0820 -193.2984 -182.7161 -4.6579 0.0129 0.8864

JOB |

Energies

Energy Value Units
SCF Done: -2161.34104535 Eh
Zero-point correction 0.409567 Eh
Thermal correction to Energy 0.437149 Eh
Thermal correction to Enthalpy 0.438093 Eh
Thermal correction to Gibbs Free Energy 0.348858 Eh
Sum of electronic and zero-point Energies -2160.931479 Eh
Sum of electronic and thermal Energies -2160.903897 Eh
Sum of electronic and thermal Enthalpies -2160.902952 Eh
Sum of electronic and thermal Free Energies -2160.992188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8038 6.3245 -0.6140 10.8574

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.0819 -193.2984 -182.7161 -4.6579 0.0129 0.8864

JOB |

Energies

Energy Value Units
SCF Done: -2161.34104535 Eh

Energy Value Units
HF -2161.3410454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8038 6.3245 -0.6140 10.8574

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.0819 -193.2984 -182.7161 -4.6579 0.0129 0.8864

JOB |

Energies

Energy Value Units
SCF Done: -2161.34104535 Eh

Energy Value Units
HF -2161.3410454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8038 6.3245 -0.6140 10.8574

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.0819 -193.2984 -182.7161 -4.6579 0.0129 0.8864

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2161.48048732 Eh

Energy Value Units
HF -2161.4804873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4894 6.0295 -0.5752 10.4286

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.8843 -192.1401 -181.9452 -4.1959 -0.1068 0.8670

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