GENERAL INFO

Title: azo-yellow-dye
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321963
Program: Gaussian 16 ES64L-G16RevA.03
Author: Nieto Faza, Olalla
Formula: C17H12Cl2N3O4NaS
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD
Temperature 298.150 298.150 K
Pressure 1.00000 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: -2599.40886180 Eh
Zero-point correction 0.273456 Eh
Thermal correction to Energy 0.299568 Eh
Thermal correction to Enthalpy 0.300513 Eh
Thermal correction to Gibbs Free Energy 0.213295 Eh
Sum of electronic and zero-point Energies -2599.135406 Eh
Sum of electronic and thermal Energies -2599.109293 Eh
Sum of electronic and thermal Enthalpies -2599.108349 Eh
Sum of electronic and thermal Free Energies -2599.195567 Eh

IR spectrum

Selected frequency:

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Energies

Energy Value Units
SCF Done: -2599.40886180 Eh
Zero-point correction 0.273456 Eh
Thermal correction to Energy 0.299568 Eh
Thermal correction to Enthalpy 0.300513 Eh
Thermal correction to Gibbs Free Energy 0.213295 Eh
Sum of electronic and zero-point Energies -2599.135406 Eh
Sum of electronic and thermal Energies -2599.109293 Eh
Sum of electronic and thermal Enthalpies -2599.108349 Eh
Sum of electronic and thermal Free Energies -2599.195567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8362 -6.8379 -7.5697 12.2797

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5303 -152.5855 -168.8803 -50.1936 -52.2944 22.8715

JOB |

Energies

Energy Value Units
SCF Done: -2599.40886180 Eh

Energy Value Units
HF -2599.4088618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8362 -6.8379 -7.5697 12.2797

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5304 -152.5855 -168.8803 -50.1936 -52.2944 22.8715

JOB |

Energies

Energy Value Units
SCF Done: -2599.40886180 Eh

Energy Value Units
HF -2599.4088618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8362 -6.8379 -7.5697 12.2797

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5303 -152.5855 -168.8803 -50.1936 -52.2944 22.8715

JOB |

Energies

Energy Value Units
SCF Done: -2599.40886180 Eh

Energy Value Units
HF -2599.4088618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8362 -6.8379 -7.5697 12.2797

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5304 -152.5855 -168.8803 -50.1936 -52.2944 22.8715

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