GENERAL INFO

Title: captafol_cis_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400585
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: -2830.97100192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7758 0.9209 1.7254 5.1607

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7810 -150.8484 -135.1690 -5.4608 -4.7835 -1.3559

JOB |

Energies

Energy Value Units
SCF Done: -2830.97100192 Eh
Zero-point correction 0.180068 Eh
Thermal correction to Energy 0.197798 Eh
Thermal correction to Enthalpy 0.198743 Eh
Thermal correction to Gibbs Free Energy 0.131688 Eh
Sum of electronic and zero-point Energies -2830.790933 Eh
Sum of electronic and thermal Energies -2830.773203 Eh
Sum of electronic and thermal Enthalpies -2830.772259 Eh
Sum of electronic and thermal Free Energies -2830.839314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7758 0.9209 1.7254 5.1607

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7810 -150.8484 -135.1690 -5.4608 -4.7835 -1.3559

JOB |

Energies

Energy Value Units
SCF Done: -2830.97100192 Eh

Energy Value Units
HF -2830.9710019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7758 0.9209 1.7254 5.1607

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7810 -150.8484 -135.1690 -5.4608 -4.7835 -1.3559

JOB |

Energies

Energy Value Units
SCF Done: -2830.97100192 Eh

Energy Value Units
HF -2830.9710019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7758 0.9209 1.7254 5.1607

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7810 -150.8484 -135.1690 -5.4608 -4.7835 -1.3559

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2831.03824028 Eh

Energy Value Units
HF -2831.0382403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6303 0.9062 1.6743 5.0064

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8529 -149.8972 -134.5731 -5.4470 -4.6687 -1.4346

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