GENERAL INFO

Title: 000066614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -1591.58484485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2117 0.9788 0.0018 1.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0235 -117.7560 -108.9634 -8.3121 18.0117 -3.2591

JOB |

Energies

Energy Value Units
SCF Done: -1591.58483735 Eh
Zero-point correction 0.126328 Eh
Thermal correction to Energy 0.143976 Eh
Thermal correction to Enthalpy 0.144920 Eh
Thermal correction to Gibbs Free Energy 0.079817 Eh
Sum of electronic and zero-point Energies -1591.458510 Eh
Sum of electronic and thermal Energies -1591.440861 Eh
Sum of electronic and thermal Enthalpies -1591.439917 Eh
Sum of electronic and thermal Free Energies -1591.505021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2631 0.9662 0.0115 1.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9496 -118.3695 -111.1030 7.5964 18.5325 1.6074

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