GENERAL INFO

Title: dichlobentiazox_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400687
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H6Cl2N2O3S2
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: -2474.96323725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0006 6.8219 0.4657 7.1244

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6552 -146.7899 -142.6420 -15.6131 16.7900 -2.6490

JOB |

Energies

Energy Value Units
SCF Done: -2474.96323725 Eh
Zero-point correction 0.160712 Eh
Thermal correction to Energy 0.177897 Eh
Thermal correction to Enthalpy 0.178841 Eh
Thermal correction to Gibbs Free Energy 0.112513 Eh
Sum of electronic and zero-point Energies -2474.802525 Eh
Sum of electronic and thermal Energies -2474.785341 Eh
Sum of electronic and thermal Enthalpies -2474.784396 Eh
Sum of electronic and thermal Free Energies -2474.850724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0006 6.8219 0.4657 7.1244

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6552 -146.7899 -142.6420 -15.6131 16.7900 -2.6490

JOB |

Energies

Energy Value Units
SCF Done: -2474.96323725 Eh

Energy Value Units
HF -2474.9632372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0006 6.8219 0.4657 7.1244

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6552 -146.7899 -142.6420 -15.6131 16.7900 -2.6490

JOB |

Energies

Energy Value Units
SCF Done: -2474.96323725 Eh

Energy Value Units
HF -2474.9632372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0006 6.8219 0.4657 7.1244

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6552 -146.7899 -142.6420 -15.6131 16.7900 -2.6490

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2475.09478914 Eh

Energy Value Units
HF -2475.0947891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8691 6.5191 0.4215 6.7948

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8738 -145.4826 -141.4945 -15.1763 15.8197 -2.4318

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