GENERAL INFO

Title: 000109875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 2 O 9 S 2
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: -2201.00792926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2780 -11.8081 -0.3838 11.8176

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3319 -197.3083 -201.0698 -1.3519 -1.3690 14.6817

JOB |

Energies

Energy Value Units
SCF Done: -2201.00787819 Eh
Zero-point correction 0.331152 Eh
Thermal correction to Energy 0.360896 Eh
Thermal correction to Enthalpy 0.361841 Eh
Thermal correction to Gibbs Free Energy 0.269975 Eh
Sum of electronic and zero-point Energies -2200.676726 Eh
Sum of electronic and thermal Energies -2200.646982 Eh
Sum of electronic and thermal Enthalpies -2200.646038 Eh
Sum of electronic and thermal Free Energies -2200.737903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5035 11.3785 3.1501 11.8172

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8960 -200.6977 -194.4282 0.2212 4.6568 12.8340

Report data Creative Commons License
This HTML file Creative Commons License