GENERAL INFO

Title: fuberidazole_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251560
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

JOB |

Energies

Energy Value Units
SCF Done: -608.881785303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7877 -2.5008 -0.0005 3.0740

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6728 -73.9081 -86.3401 -0.1573 0.0009 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -608.881785303 Eh
Zero-point correction 0.167875 Eh
Thermal correction to Energy 0.177902 Eh
Thermal correction to Enthalpy 0.178846 Eh
Thermal correction to Gibbs Free Energy 0.131512 Eh
Sum of electronic and zero-point Energies -608.713910 Eh
Sum of electronic and thermal Energies -608.703883 Eh
Sum of electronic and thermal Enthalpies -608.702939 Eh
Sum of electronic and thermal Free Energies -608.750273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7877 -2.5008 -0.0005 3.0740

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6728 -73.9081 -86.3401 -0.1573 0.0009 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -608.881785303 Eh

Energy Value Units
HF -608.8817853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7877 -2.5007 -0.0005 3.0740

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6727 -73.9081 -86.3401 -0.1574 0.0009 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -608.881785303 Eh

Energy Value Units
HF -608.8817853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7877 -2.5007 -0.0005 3.0740

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6727 -73.9081 -86.3401 -0.1574 0.0009 0.0003

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -608.927387510 Eh

Energy Value Units
HF -608.9273875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7983 -2.4669 -0.0005 3.0528

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3557 -73.9463 -85.8603 -0.0726 0.0009 0.0002

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