GENERAL INFO

Title: captafol_trans_CONF10_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400573
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H9Cl4NO2S
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: -2830.96879122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8714 0.5416 0.4992 3.9409

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7577 -144.9918 -145.1928 0.5493 1.1252 -5.6610

JOB |

Energies

Energy Value Units
SCF Done: -2830.96879122 Eh
Zero-point correction 0.179997 Eh
Thermal correction to Energy 0.197673 Eh
Thermal correction to Enthalpy 0.198617 Eh
Thermal correction to Gibbs Free Energy 0.131888 Eh
Sum of electronic and zero-point Energies -2830.788794 Eh
Sum of electronic and thermal Energies -2830.771118 Eh
Sum of electronic and thermal Enthalpies -2830.770174 Eh
Sum of electronic and thermal Free Energies -2830.836904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8714 0.5416 0.4992 3.9409

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7577 -144.9918 -145.1928 0.5493 1.1252 -5.6610

JOB |

Energies

Energy Value Units
SCF Done: -2830.96879122 Eh

Energy Value Units
HF -2830.9687912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8714 0.5416 0.4992 3.9409

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7577 -144.9918 -145.1928 0.5493 1.1252 -5.6610

JOB |

Energies

Energy Value Units
SCF Done: -2830.96879122 Eh

Energy Value Units
HF -2830.9687912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8714 0.5416 0.4992 3.9409

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7577 -144.9918 -145.1928 0.5493 1.1252 -5.6610

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2831.03665476 Eh

Energy Value Units
HF -2831.0366548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7546 0.5438 0.4326 3.8183

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0187 -144.0506 -144.5517 0.4161 1.0072 -5.6299

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