GENERAL INFO

Title: 000284078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11NO5S2
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: -1537.09429927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0314 6.1837 -3.6684 7.2636

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4458 -94.2893 -120.1732 10.3196 -3.9722 11.2434

JOB |

Energies

Energy Value Units
SCF Done: -1537.09432365 Eh
Zero-point correction 0.182430 Eh
Thermal correction to Energy 0.202315 Eh
Thermal correction to Enthalpy 0.203259 Eh
Thermal correction to Gibbs Free Energy 0.129699 Eh
Sum of electronic and zero-point Energies -1536.911894 Eh
Sum of electronic and thermal Energies -1536.892009 Eh
Sum of electronic and thermal Enthalpies -1536.891064 Eh
Sum of electronic and thermal Free Energies -1536.964625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8102 5.4264 -2.9672 7.2642

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6061 -92.5662 -118.2737 -10.1199 -11.6022 7.7622

Report data Creative Commons License
This HTML file Creative Commons License