GENERAL INFO

Title: fentrazamide_CONF14_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369496
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: -1506.49135035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3129 3.7742 -0.3099 4.0081

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3862 -159.1253 -159.0041 -6.5785 -2.5505 4.0603

JOB |

Energies

Energy Value Units
SCF Done: -1506.49135035 Eh
Zero-point correction 0.356684 Eh
Thermal correction to Energy 0.378307 Eh
Thermal correction to Enthalpy 0.379251 Eh
Thermal correction to Gibbs Free Energy 0.304216 Eh
Sum of electronic and zero-point Energies -1506.134666 Eh
Sum of electronic and thermal Energies -1506.113044 Eh
Sum of electronic and thermal Enthalpies -1506.112099 Eh
Sum of electronic and thermal Free Energies -1506.187134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3129 3.7742 -0.3099 4.0081

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3862 -159.1253 -159.0041 -6.5785 -2.5505 4.0603

JOB |

Energies

Energy Value Units
SCF Done: -1506.49135035 Eh

Energy Value Units
HF -1506.4913503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3129 3.7742 -0.3099 4.0081

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3862 -159.1253 -159.0041 -6.5785 -2.5505 4.0603

JOB |

Energies

Energy Value Units
SCF Done: -1506.49135035 Eh

Energy Value Units
HF -1506.4913503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3129 3.7742 -0.3099 4.0081

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3862 -159.1253 -159.0041 -6.5785 -2.5505 4.0603

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1506.56692140 Eh

Energy Value Units
HF -1506.5669214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3085 3.7130 -0.2628 3.9456

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8084 -158.6439 -158.3049 -6.5725 -2.4171 3.8350

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