GENERAL INFO

Title: 000265544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23NO8S2
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: -2036.06582906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4410 -0.6016 1.1667 1.3847

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7173 -176.1384 -171.3293 16.4289 -9.7923 8.5882

JOB |

Energies

Energy Value Units
SCF Done: -2036.06585151 Eh
Zero-point correction 0.372951 Eh
Thermal correction to Energy 0.403067 Eh
Thermal correction to Enthalpy 0.404011 Eh
Thermal correction to Gibbs Free Energy 0.309133 Eh
Sum of electronic and zero-point Energies -2035.692900 Eh
Sum of electronic and thermal Energies -2035.662784 Eh
Sum of electronic and thermal Enthalpies -2035.661840 Eh
Sum of electronic and thermal Free Energies -2035.756719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2284 -1.0679 -0.8519 1.3850

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9040 -188.4047 -165.8386 -10.9009 -3.1839 -4.5784

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