GENERAL INFO

Title: azo-orangeIV
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321964
Program: Gaussian 16 ES64L-G16RevA.03
Author: Nieto Faza, Olalla
Formula: C18H14N3O3NaS
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD
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: -1643.44758197 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1643.44758197 Eh
Zero-point correction 0.295668 Eh
Thermal correction to Energy 0.318254 Eh
Thermal correction to Enthalpy 0.319198 Eh
Thermal correction to Gibbs Free Energy 0.238997 Eh
Sum of electronic and zero-point Energies -1643.151914 Eh
Sum of electronic and thermal Energies -1643.129328 Eh
Sum of electronic and thermal Enthalpies -1643.128384 Eh
Sum of electronic and thermal Free Energies -1643.208585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7545 5.2776 -8.5982 10.2401

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3443 -133.4630 -152.5307 56.4885 -58.4390 -8.0420

JOB |

Energies

Energy Value Units
SCF Done: -1643.44758197 Eh

Energy Value Units
HF -1643.447582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7545 5.2776 -8.5982 10.2401

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3443 -133.4630 -152.5307 56.4885 -58.4390 -8.0420

JOB |

Energies

Energy Value Units
SCF Done: -1643.44758197 Eh

Energy Value Units
HF -1643.447582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7545 5.2776 -8.5982 10.2401

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3443 -133.4630 -152.5307 56.4885 -58.4390 -8.0420

JOB |

Energies

Energy Value Units
SCF Done: -1643.44758197 Eh

Energy Value Units
HF -1643.447582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7545 5.2776 -8.5982 10.2401

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3443 -133.4630 -152.5307 56.4885 -58.4390 -8.0420

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