GENERAL INFO

Title: dichlofluanid_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400532
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H11Cl2FN2O2S2
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: -2426.37598410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6938 2.9179 3.0526 6.3138

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4082 -136.2355 -132.0227 0.2646 2.6477 -6.9028

JOB |

Energies

Energy Value Units
SCF Done: -2426.37598410 Eh
Zero-point correction 0.201060 Eh
Thermal correction to Energy 0.220202 Eh
Thermal correction to Enthalpy 0.221146 Eh
Thermal correction to Gibbs Free Energy 0.151253 Eh
Sum of electronic and zero-point Energies -2426.174924 Eh
Sum of electronic and thermal Energies -2426.155783 Eh
Sum of electronic and thermal Enthalpies -2426.154838 Eh
Sum of electronic and thermal Free Energies -2426.224731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6938 2.9179 3.0526 6.3138

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4082 -136.2355 -132.0227 0.2646 2.6477 -6.9028

JOB |

Energies

Energy Value Units
SCF Done: -2426.37598410 Eh

Energy Value Units
HF -2426.3759841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6938 2.9179 3.0526 6.3138

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4082 -136.2355 -132.0227 0.2646 2.6477 -6.9028

JOB |

Energies

Energy Value Units
SCF Done: -2426.37598410 Eh

Energy Value Units
HF -2426.3759841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6938 2.9179 3.0526 6.3138

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4082 -136.2355 -132.0227 0.2646 2.6477 -6.9028

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2426.50006649 Eh

Energy Value Units
HF -2426.5000665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5727 2.7141 2.8558 6.0358

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8183 -135.1122 -131.2046 0.2075 2.7017 -6.6324

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