GENERAL INFO

Title: 000252677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21NO8S3
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: -2356.56062381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2598 3.4840 -4.5621 8.4933

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6047 -203.7988 -162.0546 1.4262 -4.8783 11.2069

JOB |

Energies

Energy Value Units
SCF Done: -2356.56056240 Eh
Zero-point correction 0.336579 Eh
Thermal correction to Energy 0.366912 Eh
Thermal correction to Enthalpy 0.367857 Eh
Thermal correction to Gibbs Free Energy 0.272938 Eh
Sum of electronic and zero-point Energies -2356.223983 Eh
Sum of electronic and thermal Energies -2356.193650 Eh
Sum of electronic and thermal Enthalpies -2356.192706 Eh
Sum of electronic and thermal Free Energies -2356.287625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1173 4.5762 3.7097 8.4927

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1890 -205.9370 -159.8779 0.9014 -3.3619 -0.7367

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