GENERAL INFO

Title: captafol_trans_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400574
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: -2830.97100181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7755 -0.9202 1.7252 5.1603

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7792 -150.8497 -135.1700 5.4574 -4.7834 1.3553

JOB |

Energies

Energy Value Units
SCF Done: -2830.97100181 Eh
Zero-point correction 0.180067 Eh
Thermal correction to Energy 0.197797 Eh
Thermal correction to Enthalpy 0.198741 Eh
Thermal correction to Gibbs Free Energy 0.131690 Eh
Sum of electronic and zero-point Energies -2830.790935 Eh
Sum of electronic and thermal Energies -2830.773205 Eh
Sum of electronic and thermal Enthalpies -2830.772261 Eh
Sum of electronic and thermal Free Energies -2830.839311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7755 -0.9202 1.7252 5.1603

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7792 -150.8496 -135.1700 5.4574 -4.7834 1.3553

JOB |

Energies

Energy Value Units
SCF Done: -2830.97100181 Eh

Energy Value Units
HF -2830.9710018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7755 -0.9202 1.7252 5.1603

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7792 -150.8497 -135.1700 5.4574 -4.7834 1.3553

JOB |

Energies

Energy Value Units
SCF Done: -2830.97100181 Eh

Energy Value Units
HF -2830.9710018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7755 -0.9202 1.7252 5.1603

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7792 -150.8497 -135.1700 5.4574 -4.7834 1.3553

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2831.03823918 Eh

Energy Value Units
HF -2831.0382392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6299 -0.9054 1.6741 5.0059

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8512 -149.8985 -134.5740 5.4436 -4.6687 1.4340

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