GENERAL INFO

Title: 000257515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12N2O12S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -2024.79904379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -5.4087 0.0032 5.4087

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2955 -195.2047 -190.9638 0.0447 61.1405 0.0136

JOB |

Energies

Energy Value Units
SCF Done: -2024.79905569 Eh
Zero-point correction 0.276318 Eh
Thermal correction to Energy 0.306170 Eh
Thermal correction to Enthalpy 0.307115 Eh
Thermal correction to Gibbs Free Energy 0.208331 Eh
Sum of electronic and zero-point Energies -2024.522738 Eh
Sum of electronic and thermal Energies -2024.492885 Eh
Sum of electronic and thermal Enthalpies -2024.491941 Eh
Sum of electronic and thermal Free Energies -2024.590724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 5.4086 0.0020 5.4086

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8393 -195.7971 -196.4189 0.0251 -59.4623 0.0018

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