GENERAL INFO

Title: aza-mordant-red
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321965
Program: Gaussian 16 ES64L-G16RevA.03
Author: Nieto Faza, Olalla
Formula: C16H11N3O10S2
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: -2327.06302443 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2327.06302443 Eh
Zero-point correction 0.283045 Eh
Thermal correction to Energy 0.309923 Eh
Thermal correction to Enthalpy 0.310867 Eh
Thermal correction to Gibbs Free Energy 0.222852 Eh
Sum of electronic and zero-point Energies -2326.779979 Eh
Sum of electronic and thermal Energies -2326.753101 Eh
Sum of electronic and thermal Enthalpies -2326.752157 Eh
Sum of electronic and thermal Free Energies -2326.840173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2174 -4.3807 4.8869 12.1436

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.1680 -162.1027 -189.8817 -0.3128 -22.6325 10.0974

JOB |

Energies

Energy Value Units
SCF Done: -2327.06302443 Eh

Energy Value Units
HF -2327.0630244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2174 -4.3806 4.8869 12.1436

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.1680 -162.1027 -189.8817 -0.3127 -22.6325 10.0974

JOB |

Energies

Energy Value Units
SCF Done: -2327.06302443 Eh

Energy Value Units
HF -2327.0630244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2174 -4.3807 4.8869 12.1436

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.1680 -162.1027 -189.8817 -0.3128 -22.6325 10.0974

JOB |

Energies

Energy Value Units
SCF Done: -2327.06302443 Eh

Energy Value Units
HF -2327.0630244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2174 -4.3806 4.8869 12.1436

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.1680 -162.1027 -189.8817 -0.3127 -22.6325 10.0974

Report data Creative Commons License
This HTML file Creative Commons License