GENERAL INFO

Title: captafol_trans_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400570
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: -2830.96878852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9361 1.0025 1.0392 5.1430

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9762 -151.0169 -137.9792 -5.6765 -3.2150 -0.3627

JOB |

Energies

Energy Value Units
SCF Done: -2830.96878852 Eh
Zero-point correction 0.179912 Eh
Thermal correction to Energy 0.197783 Eh
Thermal correction to Enthalpy 0.198727 Eh
Thermal correction to Gibbs Free Energy 0.131138 Eh
Sum of electronic and zero-point Energies -2830.788877 Eh
Sum of electronic and thermal Energies -2830.771005 Eh
Sum of electronic and thermal Enthalpies -2830.770061 Eh
Sum of electronic and thermal Free Energies -2830.837650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9361 1.0025 1.0392 5.1430

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9762 -151.0169 -137.9792 -5.6765 -3.2150 -0.3627

JOB |

Energies

Energy Value Units
SCF Done: -2830.96878852 Eh

Energy Value Units
HF -2830.9687885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9361 1.0025 1.0392 5.1430

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9762 -151.0169 -137.9792 -5.6765 -3.2150 -0.3627

JOB |

Energies

Energy Value Units
SCF Done: -2830.96878852 Eh

Energy Value Units
HF -2830.9687885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9361 1.0025 1.0392 5.1430

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9762 -151.0169 -137.9792 -5.6765 -3.2150 -0.3627

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2831.03596285 Eh

Energy Value Units
HF -2831.0359629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7763 0.9851 1.0092 4.9802

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2279 -150.0858 -137.2409 -5.6026 -3.0718 -0.4704

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