GENERAL INFO

Title: captan_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400556
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H8Cl3NO2S
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: -2332.01508698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3940 0.2080 0.5352 3.4423

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0261 -133.0420 -118.1892 1.5120 -0.6719 2.0206

JOB |

Energies

Energy Value Units
SCF Done: -2332.01508698 Eh
Zero-point correction 0.160784 Eh
Thermal correction to Energy 0.176233 Eh
Thermal correction to Enthalpy 0.177177 Eh
Thermal correction to Gibbs Free Energy 0.115853 Eh
Sum of electronic and zero-point Energies -2331.854303 Eh
Sum of electronic and thermal Energies -2331.838854 Eh
Sum of electronic and thermal Enthalpies -2331.837910 Eh
Sum of electronic and thermal Free Energies -2331.899234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3941 0.2080 0.5352 3.4423

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0261 -133.0420 -118.1892 1.5121 -0.6719 2.0206

JOB |

Energies

Energy Value Units
SCF Done: -2332.01508698 Eh

Energy Value Units
HF -2332.015087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3940 0.2080 0.5352 3.4423

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0261 -133.0420 -118.1892 1.5121 -0.6719 2.0206

JOB |

Energies

Energy Value Units
SCF Done: -2332.01508698 Eh

Energy Value Units
HF -2332.015087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3940 0.2080 0.5352 3.4423

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0261 -133.0420 -118.1892 1.5121 -0.6719 2.0206

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2332.07654766 Eh

Energy Value Units
HF -2332.0765477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2962 0.2005 0.5471 3.3473

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4196 -132.2360 -117.6527 1.5655 -0.8409 1.9721

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