GENERAL INFO

Title: fentrazamide_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369483
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: -1506.50831724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7109 -5.1089 -0.4064 5.4031

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8434 -156.5757 -159.2110 -12.9090 8.8113 -8.5566

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Energies

Energy Value Units
SCF Done: -1506.50831724 Eh
Zero-point correction 0.355873 Eh
Thermal correction to Energy 0.377634 Eh
Thermal correction to Enthalpy 0.378578 Eh
Thermal correction to Gibbs Free Energy 0.302094 Eh
Sum of electronic and zero-point Energies -1506.152444 Eh
Sum of electronic and thermal Energies -1506.130684 Eh
Sum of electronic and thermal Enthalpies -1506.129739 Eh
Sum of electronic and thermal Free Energies -1506.206223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7109 -5.1089 -0.4064 5.4031

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8435 -156.5757 -159.2110 -12.9090 8.8113 -8.5566

JOB |

Energies

Energy Value Units
SCF Done: -1506.50831724 Eh

Energy Value Units
HF -1506.5083172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7109 -5.1089 -0.4064 5.4031

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8434 -156.5757 -159.2110 -12.9090 8.8113 -8.5566

JOB |

Energies

Energy Value Units
SCF Done: -1506.50831724 Eh

Energy Value Units
HF -1506.5083172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7109 -5.1089 -0.4064 5.4031

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8434 -156.5757 -159.2110 -12.9090 8.8113 -8.5566

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1506.58261812 Eh

Energy Value Units
HF -1506.5826181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6953 -5.0502 -0.3459 5.3384

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9398 -156.1567 -158.5958 -12.8085 8.5850 -8.3513

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