GENERAL INFO

Title: fentrazamide_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369493
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

JOB |

Energies

Energy Value Units
SCF Done: -1506.48950537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8338 -3.1472 -0.5836 3.3077

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0971 -155.3410 -157.0320 -7.9480 7.0625 -6.8876

JOB |

Energies

Energy Value Units
SCF Done: -1506.48950537 Eh
Zero-point correction 0.356441 Eh
Thermal correction to Energy 0.378212 Eh
Thermal correction to Enthalpy 0.379156 Eh
Thermal correction to Gibbs Free Energy 0.302851 Eh
Sum of electronic and zero-point Energies -1506.133064 Eh
Sum of electronic and thermal Energies -1506.111294 Eh
Sum of electronic and thermal Enthalpies -1506.110350 Eh
Sum of electronic and thermal Free Energies -1506.186654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8338 -3.1472 -0.5836 3.3077

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0971 -155.3410 -157.0320 -7.9480 7.0625 -6.8876

JOB |

Energies

Energy Value Units
SCF Done: -1506.48950537 Eh

Energy Value Units
HF -1506.4895054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8338 -3.1472 -0.5836 3.3077

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0971 -155.3410 -157.0320 -7.9480 7.0625 -6.8876

JOB |

Energies

Energy Value Units
SCF Done: -1506.48950537 Eh

Energy Value Units
HF -1506.4895054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8338 -3.1472 -0.5836 3.3077

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0971 -155.3410 -157.0320 -7.9480 7.0625 -6.8876

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1506.56506909 Eh

Energy Value Units
HF -1506.5650691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8117 -3.0858 -0.5345 3.2353

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4385 -154.9443 -156.3666 -7.8677 6.8050 -6.6200

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