GENERAL INFO

Title: 000260220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H20N2O10S4
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: -2768.48514257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1671 3.4722 -4.4638 7.6603

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.3059 -183.4774 -171.6348 15.8229 -26.4759 0.9813

JOB |

Energies

Energy Value Units
SCF Done: -2768.48530420 Eh
Zero-point correction 0.308120 Eh
Thermal correction to Energy 0.340211 Eh
Thermal correction to Enthalpy 0.341155 Eh
Thermal correction to Gibbs Free Energy 0.242670 Eh
Sum of electronic and zero-point Energies -2768.177184 Eh
Sum of electronic and thermal Energies -2768.145093 Eh
Sum of electronic and thermal Enthalpies -2768.144149 Eh
Sum of electronic and thermal Free Energies -2768.242634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3705 4.4810 -4.4162 7.6605

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.0405 -188.4571 -174.1547 19.4070 -25.9553 4.0760

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