GENERAL INFO

Title: captafol_trans_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400564
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2830.98661221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1993 1.2965 3.7742 7.3727

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7586 -156.1334 -133.1630 6.0218 7.8949 -0.5133

JOB |

Energies

Energy Value Units
SCF Done: -2830.98661221 Eh
Zero-point correction 0.179731 Eh
Thermal correction to Energy 0.197362 Eh
Thermal correction to Enthalpy 0.198306 Eh
Thermal correction to Gibbs Free Energy 0.132078 Eh
Sum of electronic and zero-point Energies -2830.806881 Eh
Sum of electronic and thermal Energies -2830.789251 Eh
Sum of electronic and thermal Enthalpies -2830.788307 Eh
Sum of electronic and thermal Free Energies -2830.854534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1993 1.2965 3.7742 7.3727

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7586 -156.1334 -133.1630 6.0218 7.8950 -0.5133

JOB |

Energies

Energy Value Units
SCF Done: -2830.98661221 Eh

Energy Value Units
HF -2830.9866122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1993 1.2965 3.7742 7.3727

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7586 -156.1334 -133.1630 6.0218 7.8949 -0.5133

JOB |

Energies

Energy Value Units
SCF Done: -2830.98661221 Eh

Energy Value Units
HF -2830.9866122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1993 1.2965 3.7742 7.3727

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7586 -156.1334 -133.1630 6.0218 7.8949 -0.5133

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2831.05309250 Eh

Energy Value Units
HF -2831.0530925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0768 1.2697 3.7220 7.2383

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7530 -155.2611 -132.4875 6.0219 7.7973 -0.5801

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