GENERAL INFO

Title: captafol_cis_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280050
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: -2830.97203760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9695 -1.3824 -0.5002 5.1823

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4152 -148.4199 -139.0177 -6.4116 -4.1916 -4.3722

JOB |

Energies

Energy Value Units
SCF Done: -2830.97203760 Eh
Zero-point correction 0.180110 Eh
Thermal correction to Energy 0.197787 Eh
Thermal correction to Enthalpy 0.198732 Eh
Thermal correction to Gibbs Free Energy 0.132029 Eh
Sum of electronic and zero-point Energies -2830.791927 Eh
Sum of electronic and thermal Energies -2830.774250 Eh
Sum of electronic and thermal Enthalpies -2830.773306 Eh
Sum of electronic and thermal Free Energies -2830.840009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9695 -1.3824 -0.5002 5.1823

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4153 -148.4199 -139.0177 -6.4116 -4.1916 -4.3722

JOB |

Energies

Energy Value Units
SCF Done: -2830.97203760 Eh

Energy Value Units
HF -2830.9720376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9695 -1.3824 -0.5002 5.1823

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4152 -148.4199 -139.0177 -6.4115 -4.1915 -4.3722

JOB |

Energies

Energy Value Units
SCF Done: -2830.97203760 Eh

Energy Value Units
HF -2830.9720376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9695 -1.3824 -0.5002 5.1823

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4152 -148.4199 -139.0177 -6.4115 -4.1915 -4.3722

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2831.03918853 Eh

Energy Value Units
HF -2831.0391885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8147 -1.3592 -0.4841 5.0262

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6498 -147.6141 -138.1856 -6.3073 -4.1514 -4.2666

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