GENERAL INFO

Title: hymexazole_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452237
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C4H4NO2
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: -1 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: -360.245090712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7575 -3.2657 -0.0000 12.2026

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1801 -49.7508 -43.9162 3.1116 -0.0004 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -360.245090712 Eh
Zero-point correction 0.076227 Eh
Thermal correction to Energy 0.082241 Eh
Thermal correction to Enthalpy 0.083185 Eh
Thermal correction to Gibbs Free Energy 0.046296 Eh
Sum of electronic and zero-point Energies -360.168864 Eh
Sum of electronic and thermal Energies -360.162850 Eh
Sum of electronic and thermal Enthalpies -360.161906 Eh
Sum of electronic and thermal Free Energies -360.198795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7575 -3.2657 -0.0000 12.2026

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1801 -49.7508 -43.9162 3.1116 -0.0004 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -360.245090712 Eh

Energy Value Units
HF -360.2450907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7575 -3.2657 -0.0000 12.2026

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1801 -49.7508 -43.9162 3.1116 -0.0004 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -360.245090712 Eh

Energy Value Units
HF -360.2450907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7575 -3.2657 -0.0000 12.2026

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1801 -49.7508 -43.9162 3.1116 -0.0004 0.0000

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -360.268930856 Eh

Energy Value Units
HF -360.2689309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6408 -3.1259 -0.0000 12.0532

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8864 -49.4829 -43.8234 3.0685 -0.0004 0.0000

Report data Creative Commons License
This HTML file Creative Commons License