GENERAL INFO

Title: etridiazole_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398505
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: -2157.25335277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6163 -1.6599 0.4143 5.8711

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4440 -97.7537 -96.9591 -5.6111 1.1813 -0.0613

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Energies

Energy Value Units
SCF Done: -2157.25335277 Eh
Zero-point correction 0.102844 Eh
Thermal correction to Energy 0.115476 Eh
Thermal correction to Enthalpy 0.116420 Eh
Thermal correction to Gibbs Free Energy 0.061466 Eh
Sum of electronic and zero-point Energies -2157.150508 Eh
Sum of electronic and thermal Energies -2157.137877 Eh
Sum of electronic and thermal Enthalpies -2157.136933 Eh
Sum of electronic and thermal Free Energies -2157.191886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6163 -1.6599 0.4143 5.8711

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4440 -97.7536 -96.9591 -5.6111 1.1813 -0.0613

JOB |

Energies

Energy Value Units
SCF Done: -2157.25335277 Eh

Energy Value Units
HF -2157.2533528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6163 -1.6599 0.4143 5.8711

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4441 -97.7537 -96.9591 -5.6111 1.1813 -0.0613

JOB |

Energies

Energy Value Units
SCF Done: -2157.25335277 Eh

Energy Value Units
HF -2157.2533528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6163 -1.6599 0.4143 5.8711

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4441 -97.7537 -96.9591 -5.6111 1.1813 -0.0613

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2157.30633922 Eh

Energy Value Units
HF -2157.3063392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4707 -1.6364 0.4066 5.7247

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7645 -97.0218 -96.5052 -5.4232 1.1949 -0.1025

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