GENERAL INFO

Title: 000285995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N8O6S
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: -1904.84741763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3570 8.6293 -4.7842 9.9597

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4026 -171.5629 -195.7359 -35.1404 -1.9533 20.7435

JOB |

Energies

Energy Value Units
SCF Done: -1904.84739018 Eh
Zero-point correction 0.333876 Eh
Thermal correction to Energy 0.363538 Eh
Thermal correction to Enthalpy 0.364482 Eh
Thermal correction to Gibbs Free Energy 0.264765 Eh
Sum of electronic and zero-point Energies -1904.513514 Eh
Sum of electronic and thermal Energies -1904.483853 Eh
Sum of electronic and thermal Enthalpies -1904.482908 Eh
Sum of electronic and thermal Free Energies -1904.582625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6361 8.0033 5.8937 9.9596

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.2518 -159.0186 -197.2812 35.2809 4.4681 -11.3494

Report data Creative Commons License
This HTML file Creative Commons License