GENERAL INFO

Title: fuberidazole_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397301
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H8N2O
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: -608.895944754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2307 6.3481 0.0002 6.7286

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9899 -71.3859 -86.8631 2.1427 -0.0003 0.0001

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Energies

Energy Value Units
SCF Done: -608.895944754 Eh
Zero-point correction 0.167467 Eh
Thermal correction to Energy 0.177583 Eh
Thermal correction to Enthalpy 0.178527 Eh
Thermal correction to Gibbs Free Energy 0.129305 Eh
Sum of electronic and zero-point Energies -608.728478 Eh
Sum of electronic and thermal Energies -608.718362 Eh
Sum of electronic and thermal Enthalpies -608.717418 Eh
Sum of electronic and thermal Free Energies -608.766639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2307 6.3481 0.0002 6.7286

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9899 -71.3859 -86.8631 2.1427 -0.0003 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -608.895944754 Eh

Energy Value Units
HF -608.8959448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2307 6.3481 0.0002 6.7286

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9899 -71.3859 -86.8631 2.1427 -0.0003 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -608.895944754 Eh

Energy Value Units
HF -608.8959448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2307 6.3481 0.0002 6.7286

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9899 -71.3859 -86.8631 2.1427 -0.0003 0.0001

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -608.940632725 Eh

Energy Value Units
HF -608.9406327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2943 6.2121 0.0002 6.6222

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6381 -71.2967 -86.4569 1.9920 -0.0003 0.0001

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