GENERAL INFO

Title: 000244278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149379
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: -1937.97739614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5465 -4.1841 0.5905 4.9336

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.4876 -151.6380 -144.9984 29.6694 4.3779 1.2950

JOB |

Energies

Energy Value Units
SCF Done: -1937.97745255 Eh
Zero-point correction 0.345669 Eh
Thermal correction to Energy 0.373866 Eh
Thermal correction to Enthalpy 0.374810 Eh
Thermal correction to Gibbs Free Energy 0.284639 Eh
Sum of electronic and zero-point Energies -1937.631783 Eh
Sum of electronic and thermal Energies -1937.603586 Eh
Sum of electronic and thermal Enthalpies -1937.602642 Eh
Sum of electronic and thermal Free Energies -1937.692813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7769 4.5801 -0.4578 4.9339

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.0089 -142.5222 -144.9175 -20.7486 -5.2491 1.7236

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