GENERAL INFO

Title: 000253211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10O8S2
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: -1631.14610465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0172 -2.0591 1.7565 2.8914

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2118 -102.1911 -109.5075 6.9267 -13.6744 0.5759

JOB |

Energies

Energy Value Units
SCF Done: -1631.14609643 Eh
Zero-point correction 0.167403 Eh
Thermal correction to Energy 0.187855 Eh
Thermal correction to Enthalpy 0.188799 Eh
Thermal correction to Gibbs Free Energy 0.116077 Eh
Sum of electronic and zero-point Energies -1630.978693 Eh
Sum of electronic and thermal Energies -1630.958242 Eh
Sum of electronic and thermal Enthalpies -1630.957298 Eh
Sum of electronic and thermal Free Energies -1631.030020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4900 -2.7273 -0.8269 2.8917

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9230 -101.6296 -108.9436 -10.5103 -10.4499 -1.2738

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