GENERAL INFO

Title: fentrazamide_CONF22_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369494
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: -1506.48937044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2934 5.1561 1.3867 5.3474

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9292 -153.6967 -158.8956 -6.6899 -0.8246 -10.1431

JOB |

Energies

Energy Value Units
SCF Done: -1506.48937044 Eh
Zero-point correction 0.356438 Eh
Thermal correction to Energy 0.378150 Eh
Thermal correction to Enthalpy 0.379095 Eh
Thermal correction to Gibbs Free Energy 0.303529 Eh
Sum of electronic and zero-point Energies -1506.132932 Eh
Sum of electronic and thermal Energies -1506.111220 Eh
Sum of electronic and thermal Enthalpies -1506.110276 Eh
Sum of electronic and thermal Free Energies -1506.185841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2934 5.1561 1.3867 5.3474

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9292 -153.6967 -158.8956 -6.6899 -0.8246 -10.1431

JOB |

Energies

Energy Value Units
SCF Done: -1506.48937044 Eh

Energy Value Units
HF -1506.4893704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2934 5.1561 1.3867 5.3474

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9292 -153.6967 -158.8956 -6.6899 -0.8246 -10.1431

JOB |

Energies

Energy Value Units
SCF Done: -1506.48937044 Eh

Energy Value Units
HF -1506.4893704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2934 5.1561 1.3867 5.3474

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9292 -153.6967 -158.8956 -6.6899 -0.8246 -10.1431

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1506.56503853 Eh

Energy Value Units
HF -1506.5650385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2761 5.0583 1.3239 5.2360

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1502 -153.3975 -158.1679 -6.3597 -0.7009 -9.8394

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