GENERAL INFO

Title: 000069648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 O 7 S 2
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: -1439.36499851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0032 6.7413 -0.0121 6.7413

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5776 -92.3838 -93.8645 -0.0046 -3.8133 -0.0048

JOB |

Energies

Energy Value Units
SCF Done: -1439.36500190 Eh
Zero-point correction 0.102486 Eh
Thermal correction to Energy 0.117234 Eh
Thermal correction to Enthalpy 0.118178 Eh
Thermal correction to Gibbs Free Energy 0.059374 Eh
Sum of electronic and zero-point Energies -1439.262516 Eh
Sum of electronic and thermal Energies -1439.247768 Eh
Sum of electronic and thermal Enthalpies -1439.246824 Eh
Sum of electronic and thermal Free Energies -1439.305628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0029 6.7414 -0.0066 6.7414

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1154 -93.5122 -94.3266 0.0008 -2.5184 -0.0041

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