GENERAL INFO

Title: 000067129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 O 6 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: -1517.65893439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6917 4.2674 -0.0434 4.5907

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0298 -101.0401 -107.0359 4.6859 17.7726 0.3239

JOB |

Energies

Energy Value Units
SCF Done: -1517.65892761 Eh
Zero-point correction 0.145086 Eh
Thermal correction to Energy 0.162319 Eh
Thermal correction to Enthalpy 0.163263 Eh
Thermal correction to Gibbs Free Energy 0.099412 Eh
Sum of electronic and zero-point Energies -1517.513842 Eh
Sum of electronic and thermal Energies -1517.496609 Eh
Sum of electronic and thermal Enthalpies -1517.495664 Eh
Sum of electronic and thermal Free Energies -1517.559516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6610 4.2769 0.1504 4.5906

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6020 -99.6682 -108.4497 -5.1843 17.6662 -0.1560

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