GENERAL INFO

Title: 000251649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12O6S2
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: -1710.66168469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -0.7626 0.0007 0.7626

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3265 -131.2481 -144.6445 0.0345 14.8054 -0.0288

JOB |

Energies

Energy Value Units
SCF Done: -1710.66167983 Eh
Zero-point correction 0.222598 Eh
Thermal correction to Energy 0.244445 Eh
Thermal correction to Enthalpy 0.245389 Eh
Thermal correction to Gibbs Free Energy 0.164229 Eh
Sum of electronic and zero-point Energies -1710.439082 Eh
Sum of electronic and thermal Energies -1710.417235 Eh
Sum of electronic and thermal Enthalpies -1710.416290 Eh
Sum of electronic and thermal Free Energies -1710.497451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -0.0010 0.7625 0.7625

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9670 -144.0052 -131.3882 15.8818 0.0015 0.0006

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