GENERAL INFO

Title: etridiazole_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398504
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2157.25429474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7753 -1.5588 -0.0053 5.9820

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4325 -97.8314 -96.8822 5.7415 0.0085 0.0032

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Energies

Energy Value Units
SCF Done: -2157.25429474 Eh
Zero-point correction 0.102776 Eh
Thermal correction to Energy 0.115502 Eh
Thermal correction to Enthalpy 0.116446 Eh
Thermal correction to Gibbs Free Energy 0.060913 Eh
Sum of electronic and zero-point Energies -2157.151519 Eh
Sum of electronic and thermal Energies -2157.138793 Eh
Sum of electronic and thermal Enthalpies -2157.137849 Eh
Sum of electronic and thermal Free Energies -2157.193382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7753 -1.5588 -0.0053 5.9820

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4325 -97.8314 -96.8822 5.7415 0.0085 0.0032

JOB |

Energies

Energy Value Units
SCF Done: -2157.25429474 Eh

Energy Value Units
HF -2157.2542947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7753 -1.5588 -0.0053 5.9820

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4325 -97.8314 -96.8822 5.7415 0.0085 0.0032

JOB |

Energies

Energy Value Units
SCF Done: -2157.25429474 Eh

Energy Value Units
HF -2157.2542947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7753 -1.5588 -0.0053 5.9820

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4325 -97.8314 -96.8822 5.7415 0.0085 0.0032

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2157.30727412 Eh

Energy Value Units
HF -2157.3072741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6342 -1.5401 -0.0049 5.8409

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6886 -97.0871 -96.4272 5.5833 0.0085 0.0027

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