GENERAL INFO

Title: 000252682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NO7S
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: -1596.42926874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9850 5.0596 -2.3798 5.6774

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3347 -158.3925 -159.4939 9.4134 -9.7748 8.5038

JOB |

Energies

Energy Value Units
SCF Done: -1596.42924881 Eh
Zero-point correction 0.287604 Eh
Thermal correction to Energy 0.311647 Eh
Thermal correction to Enthalpy 0.312592 Eh
Thermal correction to Gibbs Free Energy 0.231832 Eh
Sum of electronic and zero-point Energies -1596.141645 Eh
Sum of electronic and thermal Energies -1596.117601 Eh
Sum of electronic and thermal Enthalpies -1596.116657 Eh
Sum of electronic and thermal Free Energies -1596.197417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9670 4.0484 0.3151 5.6768

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8923 -152.6325 -153.2617 7.9012 -6.7682 2.4855

Report data Creative Commons License
This HTML file Creative Commons License