GENERAL INFO

Title: 000247153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22N2O8S2
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: -1937.97955170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5392 -3.6877 -3.1225 5.9896

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0619 -154.4507 -149.2733 20.6833 15.5900 -2.9014

JOB |

Energies

Energy Value Units
SCF Done: -1937.97954500 Eh
Zero-point correction 0.345141 Eh
Thermal correction to Energy 0.373301 Eh
Thermal correction to Enthalpy 0.374245 Eh
Thermal correction to Gibbs Free Energy 0.284707 Eh
Sum of electronic and zero-point Energies -1937.634404 Eh
Sum of electronic and thermal Energies -1937.606244 Eh
Sum of electronic and thermal Enthalpies -1937.605300 Eh
Sum of electronic and thermal Free Energies -1937.694838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4798 -5.6214 -2.0112 5.9896

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5999 -139.1190 -148.2356 1.1697 10.7930 5.4690

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