GENERAL INFO

Title: etridiazole_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398508
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C5H5Cl3N2OS
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -2157.25864305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3820 -1.6011 0.3925 5.6288

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1637 -97.5854 -97.0129 -5.4556 1.1616 -0.0744

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Energies

Energy Value Units
SCF Done: -2157.25864305 Eh
Zero-point correction 0.103089 Eh
Thermal correction to Energy 0.115652 Eh
Thermal correction to Enthalpy 0.116596 Eh
Thermal correction to Gibbs Free Energy 0.061998 Eh
Sum of electronic and zero-point Energies -2157.155554 Eh
Sum of electronic and thermal Energies -2157.142991 Eh
Sum of electronic and thermal Enthalpies -2157.142047 Eh
Sum of electronic and thermal Free Energies -2157.196645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3820 -1.6011 0.3925 5.6288

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1637 -97.5854 -97.0129 -5.4556 1.1616 -0.0744

JOB |

Energies

Energy Value Units
SCF Done: -2157.25864305 Eh

Energy Value Units
HF -2157.2586431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3820 -1.6011 0.3925 5.6288

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1637 -97.5854 -97.0129 -5.4556 1.1616 -0.0744

JOB |

Energies

Energy Value Units
SCF Done: -2157.25864305 Eh

Energy Value Units
HF -2157.2586431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3820 -1.6011 0.3925 5.6288

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1637 -97.5854 -97.0129 -5.4556 1.1616 -0.0744

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2157.31168931 Eh

Energy Value Units
HF -2157.3116893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2322 -1.5788 0.3838 5.4786

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5078 -96.8599 -96.5690 -5.2722 1.1643 -0.1148

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