GENERAL INFO

Title: 000067137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 O 8 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: -1666.76281053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5164 -2.4967 3.0195 4.2012

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7375 -112.5052 -115.1567 8.8925 0.9717 9.3516

JOB |

Energies

Energy Value Units
SCF Done: -1666.76279659 Eh
Zero-point correction 0.131066 Eh
Thermal correction to Energy 0.149658 Eh
Thermal correction to Enthalpy 0.150602 Eh
Thermal correction to Gibbs Free Energy 0.082607 Eh
Sum of electronic and zero-point Energies -1666.631730 Eh
Sum of electronic and thermal Energies -1666.613139 Eh
Sum of electronic and thermal Enthalpies -1666.612194 Eh
Sum of electronic and thermal Free Energies -1666.680189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4026 2.5448 3.0344 4.2013

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5561 -110.5714 -115.4956 8.7387 -0.3282 -8.9617

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