GENERAL INFO

Title: 000261568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18N2O11S5
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: -3240.32254804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0531 -1.5779 2.4138 3.0701

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2768 -195.6979 -217.7432 11.7592 15.4844 2.3639

JOB |

Energies

Energy Value Units
SCF Done: -3240.32248596 Eh
Zero-point correction 0.288395 Eh
Thermal correction to Energy 0.322470 Eh
Thermal correction to Enthalpy 0.323415 Eh
Thermal correction to Gibbs Free Energy 0.221597 Eh
Sum of electronic and zero-point Energies -3240.034091 Eh
Sum of electronic and thermal Energies -3240.000016 Eh
Sum of electronic and thermal Enthalpies -3239.999071 Eh
Sum of electronic and thermal Free Energies -3240.100889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3833 2.7401 1.3308 3.0702

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9303 -205.5913 -218.7287 6.2617 -8.4299 -10.9325

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