GENERAL INFO

Title: 000247893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14O8S2
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: -1671.54106914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8858 4.8613 3.4904 6.0498

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7722 -111.9877 -117.8268 -1.6167 -1.5041 17.3856

JOB |

Energies

Energy Value Units
SCF Done: -1671.54103047 Eh
Zero-point correction 0.221966 Eh
Thermal correction to Energy 0.242531 Eh
Thermal correction to Enthalpy 0.243475 Eh
Thermal correction to Gibbs Free Energy 0.170933 Eh
Sum of electronic and zero-point Energies -1671.319064 Eh
Sum of electronic and thermal Energies -1671.298500 Eh
Sum of electronic and thermal Enthalpies -1671.297556 Eh
Sum of electronic and thermal Free Energies -1671.370098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5866 -4.4637 -3.1597 6.0497

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5571 -115.1935 -118.8243 -5.7237 -5.1727 15.6072

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