GENERAL INFO

Title: 000259790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160050
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: -2768.48929737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5070 0.2460 -3.8532 7.5663

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2544 -180.8712 -180.6843 -8.3069 11.7245 9.7896

JOB |

Energies

Energy Value Units
SCF Done: -2768.48930963 Eh
Zero-point correction 0.307805 Eh
Thermal correction to Energy 0.339738 Eh
Thermal correction to Enthalpy 0.340682 Eh
Thermal correction to Gibbs Free Energy 0.244324 Eh
Sum of electronic and zero-point Energies -2768.181504 Eh
Sum of electronic and thermal Energies -2768.149571 Eh
Sum of electronic and thermal Enthalpies -2768.148627 Eh
Sum of electronic and thermal Free Energies -2768.244986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2720 -2.0909 -3.6795 7.5663

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1734 -188.6140 -177.2074 -8.8610 -8.4802 -9.9257

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