GENERAL INFO

Title: fuberidazole_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251553
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pla Terrada, Paula
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: -608.896319601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6239 -4.1048 -0.0013 4.8717

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8115 -72.3876 -86.8511 -0.8360 0.0022 -0.0032

JOB |

Energies

Energy Value Units
SCF Done: -608.896319601 Eh
Zero-point correction 0.167668 Eh
Thermal correction to Energy 0.177668 Eh
Thermal correction to Enthalpy 0.178612 Eh
Thermal correction to Gibbs Free Energy 0.131244 Eh
Sum of electronic and zero-point Energies -608.728651 Eh
Sum of electronic and thermal Energies -608.718652 Eh
Sum of electronic and thermal Enthalpies -608.717708 Eh
Sum of electronic and thermal Free Energies -608.765076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6239 -4.1048 -0.0013 4.8717

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8115 -72.3876 -86.8511 -0.8360 0.0022 -0.0032

JOB |

Energies

Energy Value Units
SCF Done: -608.896319601 Eh

Energy Value Units
HF -608.8963196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6239 -4.1048 -0.0013 4.8717

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8115 -72.3876 -86.8511 -0.8360 0.0022 -0.0032

JOB |

Energies

Energy Value Units
SCF Done: -608.896319601 Eh

Energy Value Units
HF -608.8963196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6239 -4.1048 -0.0013 4.8717

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8115 -72.3876 -86.8511 -0.8360 0.0022 -0.0032

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -608.940904749 Eh

Energy Value Units
HF -608.9409047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6736 -4.1110 -0.0012 4.9040

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4779 -72.2979 -86.4481 -0.7065 0.0021 -0.0032

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