GENERAL INFO

Title: hymexazole_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380977
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C4H5NO2
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: -360.710148119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7295 0.9476 -1.0941 6.8833

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6621 -36.7857 -41.1166 -8.2425 1.1638 -2.3535

JOB |

Energies

Energy Value Units
SCF Done: -360.710148119 Eh
Zero-point correction 0.089135 Eh
Thermal correction to Energy 0.095430 Eh
Thermal correction to Enthalpy 0.096374 Eh
Thermal correction to Gibbs Free Energy 0.059026 Eh
Sum of electronic and zero-point Energies -360.621013 Eh
Sum of electronic and thermal Energies -360.614718 Eh
Sum of electronic and thermal Enthalpies -360.613774 Eh
Sum of electronic and thermal Free Energies -360.651122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7294 0.9476 -1.0941 6.8833

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6621 -36.7857 -41.1166 -8.2425 1.1638 -2.3535

JOB |

Energies

Energy Value Units
SCF Done: -360.710148119 Eh

Energy Value Units
HF -360.7101481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7295 0.9476 -1.0941 6.8834

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6621 -36.7857 -41.1166 -8.2425 1.1638 -2.3535

JOB |

Energies

Energy Value Units
SCF Done: -360.710148119 Eh

Energy Value Units
HF -360.7101481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7295 0.9476 -1.0941 6.8834

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6621 -36.7857 -41.1166 -8.2425 1.1638 -2.3535

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -360.735687772 Eh

Energy Value Units
HF -360.7356878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7457 0.9999 -1.0512 6.8999

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4750 -36.6094 -40.9355 -8.0745 1.1161 -2.2800

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