GENERAL INFO

Title: 000248823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O6S
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: -1314.90961625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9402 4.7079 1.7965 10.2625

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8671 -116.0738 -127.9812 9.1149 -2.1093 -3.2564

JOB |

Energies

Energy Value Units
SCF Done: -1314.90959128 Eh
Zero-point correction 0.267957 Eh
Thermal correction to Energy 0.286346 Eh
Thermal correction to Enthalpy 0.287290 Eh
Thermal correction to Gibbs Free Energy 0.219483 Eh
Sum of electronic and zero-point Energies -1314.641634 Eh
Sum of electronic and thermal Energies -1314.623245 Eh
Sum of electronic and thermal Enthalpies -1314.622301 Eh
Sum of electronic and thermal Free Energies -1314.690108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0458 -4.5629 1.6327 10.2622

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5358 -117.0578 -127.2895 9.4289 3.5886 4.0154

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