GENERAL INFO

Title: 000150632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 O 8 S 1
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: -1234.44783858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5416 -3.6972 -2.8279 4.6861

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6254 -93.7395 -93.7454 0.8120 13.0531 -2.0579

JOB |

Energies

Energy Value Units
SCF Done: -1234.44782237 Eh
Zero-point correction 0.191128 Eh
Thermal correction to Energy 0.210366 Eh
Thermal correction to Enthalpy 0.211310 Eh
Thermal correction to Gibbs Free Energy 0.141734 Eh
Sum of electronic and zero-point Energies -1234.256694 Eh
Sum of electronic and thermal Energies -1234.237457 Eh
Sum of electronic and thermal Enthalpies -1234.236512 Eh
Sum of electronic and thermal Free Energies -1234.306088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8638 3.0380 3.4617 4.6861

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0669 -93.3410 -95.0542 5.2345 -13.5647 0.2236

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