GENERAL INFO

Title: aza-blue-dye
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321966
Program: Gaussian 16 ES64L-G16RevA.03
Author: Nieto Faza, Olalla
Formula: C16H10N4O10Na2S2
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: -2705.86921563 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2705.86921563 Eh
Zero-point correction 0.277953 Eh
Thermal correction to Energy 0.309475 Eh
Thermal correction to Enthalpy 0.310419 Eh
Thermal correction to Gibbs Free Energy 0.211294 Eh
Sum of electronic and zero-point Energies -2705.591262 Eh
Sum of electronic and thermal Energies -2705.559740 Eh
Sum of electronic and thermal Enthalpies -2705.558796 Eh
Sum of electronic and thermal Free Energies -2705.657922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0059 10.4561 -1.4888 11.2957

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4233 -156.9944 -191.9419 -13.1101 -69.4608 41.4982

JOB |

Energies

Energy Value Units
SCF Done: -2705.86921563 Eh

Energy Value Units
HF -2705.8692156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0059 10.4561 -1.4888 11.2957

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4233 -156.9944 -191.9419 -13.1100 -69.4608 41.4982

JOB |

Energies

Energy Value Units
SCF Done: -2705.86921563 Eh

Energy Value Units
HF -2705.8692156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0059 10.4561 -1.4888 11.2957

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4233 -156.9944 -191.9419 -13.1101 -69.4608 41.4982

JOB |

Energies

Energy Value Units
SCF Done: -2705.86921563 Eh

Energy Value Units
HF -2705.8692156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0059 10.4561 -1.4888 11.2957

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4232 -156.9944 -191.9419 -13.1100 -69.4608 41.4982

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