GENERAL INFO

Title: fentrazamide_CONF17_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369486
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H20ClN5O2
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: -1506.51047821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7089 5.7806 1.2968 6.1658

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9579 -162.6290 -161.8311 10.5842 -4.3634 -7.4220

JOB |

Energies

Energy Value Units
SCF Done: -1506.51047821 Eh
Zero-point correction 0.355817 Eh
Thermal correction to Energy 0.377560 Eh
Thermal correction to Enthalpy 0.378504 Eh
Thermal correction to Gibbs Free Energy 0.303038 Eh
Sum of electronic and zero-point Energies -1506.154661 Eh
Sum of electronic and thermal Energies -1506.132919 Eh
Sum of electronic and thermal Enthalpies -1506.131974 Eh
Sum of electronic and thermal Free Energies -1506.207441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7089 5.7806 1.2968 6.1658

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9579 -162.6290 -161.8311 10.5842 -4.3634 -7.4220

JOB |

Energies

Energy Value Units
SCF Done: -1506.51047821 Eh

Energy Value Units
HF -1506.5104782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7089 5.7806 1.2968 6.1658

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9579 -162.6290 -161.8311 10.5842 -4.3634 -7.4220

JOB |

Energies

Energy Value Units
SCF Done: -1506.51047821 Eh

Energy Value Units
HF -1506.5104782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7089 5.7806 1.2968 6.1658

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9579 -162.6290 -161.8311 10.5842 -4.3634 -7.4220

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1506.58486916 Eh

Energy Value Units
HF -1506.5848692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6942 5.7363 1.2159 6.1036

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0204 -162.1973 -161.1500 10.5587 -4.1988 -7.2097

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