GENERAL INFO

Title: captan_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400559
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: -2332.01694268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6475 -0.0007 0.7485 3.7235

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9181 -132.5205 -119.3272 -0.0023 -1.3326 -0.0031

JOB |

Energies

Energy Value Units
SCF Done: -2332.01694268 Eh
Zero-point correction 0.160819 Eh
Thermal correction to Energy 0.176115 Eh
Thermal correction to Enthalpy 0.177060 Eh
Thermal correction to Gibbs Free Energy 0.116261 Eh
Sum of electronic and zero-point Energies -2331.856123 Eh
Sum of electronic and thermal Energies -2331.840827 Eh
Sum of electronic and thermal Enthalpies -2331.839883 Eh
Sum of electronic and thermal Free Energies -2331.900681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6475 -0.0007 0.7485 3.7235

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9181 -132.5205 -119.3272 -0.0023 -1.3326 -0.0031

JOB |

Energies

Energy Value Units
SCF Done: -2332.01694268 Eh

Energy Value Units
HF -2332.0169427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6475 -0.0007 0.7485 3.7235

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9181 -132.5205 -119.3272 -0.0023 -1.3326 -0.0031

JOB |

Energies

Energy Value Units
SCF Done: -2332.01694268 Eh

Energy Value Units
HF -2332.0169427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6475 -0.0007 0.7485 3.7235

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9181 -132.5205 -119.3272 -0.0023 -1.3326 -0.0031

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2332.07843697 Eh

Energy Value Units
HF -2332.078437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5361 -0.0007 0.7602 3.6169

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3043 -131.7580 -118.7351 -0.0023 -1.3628 -0.0029

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