GENERAL INFO

Title: 000266156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22N2O10S2
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: -2240.35722261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9233 -2.3508 2.9289 3.8675

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.7890 -205.3944 -184.5165 8.7933 6.0096 19.4847

JOB |

Energies

Energy Value Units
SCF Done: -2240.35718026 Eh
Zero-point correction 0.373346 Eh
Thermal correction to Energy 0.406478 Eh
Thermal correction to Enthalpy 0.407422 Eh
Thermal correction to Gibbs Free Energy 0.304606 Eh
Sum of electronic and zero-point Energies -2239.983835 Eh
Sum of electronic and thermal Energies -2239.950703 Eh
Sum of electronic and thermal Enthalpies -2239.949759 Eh
Sum of electronic and thermal Free Energies -2240.052574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4410 0.9145 3.4707 3.8676

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.4503 -197.5637 -191.7899 -0.0735 24.1527 -7.8781

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