GENERAL INFO

Title: dichlofluanid_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/279999
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: -2426.37681253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6528 2.5425 -2.3284 5.7909

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8287 -137.7594 -130.1301 -1.6508 3.7115 5.1866

JOB |

Energies

Energy Value Units
SCF Done: -2426.37681253 Eh
Zero-point correction 0.201051 Eh
Thermal correction to Energy 0.220170 Eh
Thermal correction to Enthalpy 0.221114 Eh
Thermal correction to Gibbs Free Energy 0.151512 Eh
Sum of electronic and zero-point Energies -2426.175762 Eh
Sum of electronic and thermal Energies -2426.156642 Eh
Sum of electronic and thermal Enthalpies -2426.155698 Eh
Sum of electronic and thermal Free Energies -2426.225301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6528 2.5425 -2.3284 5.7909

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8287 -137.7594 -130.1301 -1.6508 3.7115 5.1866

JOB |

Energies

Energy Value Units
SCF Done: -2426.37681253 Eh

Energy Value Units
HF -2426.3768125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6528 2.5425 -2.3284 5.7909

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8287 -137.7594 -130.1301 -1.6508 3.7115 5.1866

JOB |

Energies

Energy Value Units
SCF Done: -2426.37681253 Eh

Energy Value Units
HF -2426.3768125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6528 2.5425 -2.3284 5.7909

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8287 -137.7594 -130.1301 -1.6508 3.7115 5.1866

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2426.50074025 Eh

Energy Value Units
HF -2426.5007402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5615 2.4053 -2.1861 5.6011

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3941 -136.4826 -129.4283 -1.3733 3.6674 5.0621

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