GENERAL INFO

Title: fentrazamide_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369482
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: -1506.51012994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3513 5.6148 0.3237 5.7842

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5952 -163.4625 -161.8375 -11.0594 -1.8476 3.3921

JOB |

Energies

Energy Value Units
SCF Done: -1506.51012994 Eh
Zero-point correction 0.356053 Eh
Thermal correction to Energy 0.377702 Eh
Thermal correction to Enthalpy 0.378646 Eh
Thermal correction to Gibbs Free Energy 0.303569 Eh
Sum of electronic and zero-point Energies -1506.154077 Eh
Sum of electronic and thermal Energies -1506.132428 Eh
Sum of electronic and thermal Enthalpies -1506.131483 Eh
Sum of electronic and thermal Free Energies -1506.206561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3513 5.6148 0.3237 5.7842

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5952 -163.4625 -161.8375 -11.0594 -1.8476 3.3921

JOB |

Energies

Energy Value Units
SCF Done: -1506.51012994 Eh

Energy Value Units
HF -1506.5101299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3513 5.6148 0.3237 5.7842

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5952 -163.4625 -161.8375 -11.0594 -1.8476 3.3921

JOB |

Energies

Energy Value Units
SCF Done: -1506.51012994 Eh

Energy Value Units
HF -1506.5101299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3513 5.6148 0.3237 5.7842

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5952 -163.4625 -161.8375 -11.0594 -1.8476 3.3921

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1506.58445682 Eh

Energy Value Units
HF -1506.5844568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3386 5.5707 0.3815 5.7420

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7404 -163.0133 -161.1638 -11.0298 -1.6920 3.2177

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