GENERAL INFO

Title: 000261167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169421
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: -2768.49463221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0905 0.0381 4.1957 4.1969

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4560 -204.7219 -150.8065 2.6170 0.5477 0.1794

JOB |

Energies

Energy Value Units
SCF Done: -2768.49464442 Eh
Zero-point correction 0.308657 Eh
Thermal correction to Energy 0.340094 Eh
Thermal correction to Enthalpy 0.341038 Eh
Thermal correction to Gibbs Free Energy 0.245166 Eh
Sum of electronic and zero-point Energies -2768.185988 Eh
Sum of electronic and thermal Energies -2768.154550 Eh
Sum of electronic and thermal Enthalpies -2768.153606 Eh
Sum of electronic and thermal Free Energies -2768.249478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0276 -4.1966 -0.0197 4.1967

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4721 -150.6388 -204.6855 0.0182 -3.0234 0.4590

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