GENERAL INFO

Title: captafol_trans_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400571
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: -2830.96967913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7247 -1.2485 -0.1443 4.8890

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4010 -149.3930 -140.1171 -6.6092 -1.2590 -3.3969

JOB |

Energies

Energy Value Units
SCF Done: -2830.96967913 Eh
Zero-point correction 0.179951 Eh
Thermal correction to Energy 0.197778 Eh
Thermal correction to Enthalpy 0.198723 Eh
Thermal correction to Gibbs Free Energy 0.131359 Eh
Sum of electronic and zero-point Energies -2830.789728 Eh
Sum of electronic and thermal Energies -2830.771901 Eh
Sum of electronic and thermal Enthalpies -2830.770956 Eh
Sum of electronic and thermal Free Energies -2830.838320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7247 -1.2485 -0.1443 4.8890

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4009 -149.3930 -140.1171 -6.6092 -1.2590 -3.3969

JOB |

Energies

Energy Value Units
SCF Done: -2830.96967913 Eh

Energy Value Units
HF -2830.9696791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7247 -1.2485 -0.1443 4.8890

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4010 -149.3930 -140.1171 -6.6092 -1.2590 -3.3969

JOB |

Energies

Energy Value Units
SCF Done: -2830.96967913 Eh

Energy Value Units
HF -2830.9696791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7247 -1.2485 -0.1443 4.8890

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4010 -149.3930 -140.1171 -6.6092 -1.2590 -3.3969

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2831.03676931 Eh

Energy Value Units
HF -2831.0367693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5566 -1.2243 -0.1396 4.7203

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7325 -148.5734 -139.2131 -6.4294 -1.3537 -3.2795

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