GENERAL INFO

Title: etridiazole_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398507
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

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Energies

Energy Value Units
SCF Done: -2157.25926377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5828 -1.4777 -0.0014 5.7750

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8472 -97.7094 -96.9668 5.5561 0.0051 0.0037

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Energies

Energy Value Units
SCF Done: -2157.25926377 Eh
Zero-point correction 0.102957 Eh
Thermal correction to Energy 0.115634 Eh
Thermal correction to Enthalpy 0.116578 Eh
Thermal correction to Gibbs Free Energy 0.061364 Eh
Sum of electronic and zero-point Energies -2157.156307 Eh
Sum of electronic and thermal Energies -2157.143630 Eh
Sum of electronic and thermal Enthalpies -2157.142686 Eh
Sum of electronic and thermal Free Energies -2157.197900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5828 -1.4777 -0.0014 5.7750

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8472 -97.7094 -96.9668 5.5561 0.0051 0.0037

JOB |

Energies

Energy Value Units
SCF Done: -2157.25926377 Eh

Energy Value Units
HF -2157.2592638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5828 -1.4777 -0.0014 5.7750

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8472 -97.7094 -96.9668 5.5561 0.0051 0.0037

JOB |

Energies

Energy Value Units
SCF Done: -2157.25926377 Eh

Energy Value Units
HF -2157.2592638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5828 -1.4777 -0.0014 5.7750

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8472 -97.7094 -96.9668 5.5561 0.0051 0.0037

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2157.31230741 Eh

Energy Value Units
HF -2157.3123074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4391 -1.4607 -0.0013 5.6318

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1147 -96.9654 -96.5233 5.4037 0.0051 0.0034

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