GENERAL INFO

Title: fentrazamide_CONF31_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/256852
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: -1506.50911572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5318 5.5879 -0.5268 5.8180

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9237 -161.8672 -162.2992 -11.1327 0.8581 4.0273

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Energies

Energy Value Units
SCF Done: -1506.50911572 Eh
Zero-point correction 0.356100 Eh
Thermal correction to Energy 0.377726 Eh
Thermal correction to Enthalpy 0.378671 Eh
Thermal correction to Gibbs Free Energy 0.303732 Eh
Sum of electronic and zero-point Energies -1506.153016 Eh
Sum of electronic and thermal Energies -1506.131389 Eh
Sum of electronic and thermal Enthalpies -1506.130445 Eh
Sum of electronic and thermal Free Energies -1506.205384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5318 5.5879 -0.5268 5.8180

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9237 -161.8672 -162.2992 -11.1327 0.8581 4.0273

JOB |

Energies

Energy Value Units
SCF Done: -1506.50911572 Eh

Energy Value Units
HF -1506.5091157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5318 5.5879 -0.5268 5.8180

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9237 -161.8672 -162.2992 -11.1327 0.8581 4.0273

JOB |

Energies

Energy Value Units
SCF Done: -1506.50911572 Eh

Energy Value Units
HF -1506.5091157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5318 5.5879 -0.5268 5.8180

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9237 -161.8672 -162.2992 -11.1327 0.8581 4.0273

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1506.58343675 Eh

Energy Value Units
HF -1506.5834368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5200 5.5428 -0.4676 5.7664

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1233 -161.4648 -161.5953 -11.0739 0.9292 3.9052

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