GENERAL INFO

Title: 000152651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 O 4 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: -934.022189372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7794 1.6890 2.8177 3.3764

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7128 -81.6668 -69.8574 3.8664 -0.2200 -2.5688

JOB |

Energies

Energy Value Units
SCF Done: -934.022207590 Eh
Zero-point correction 0.180674 Eh
Thermal correction to Energy 0.193687 Eh
Thermal correction to Enthalpy 0.194631 Eh
Thermal correction to Gibbs Free Energy 0.141368 Eh
Sum of electronic and zero-point Energies -933.841533 Eh
Sum of electronic and thermal Energies -933.828521 Eh
Sum of electronic and thermal Enthalpies -933.827577 Eh
Sum of electronic and thermal Free Energies -933.880840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9496 -1.5200 2.8614 3.3763

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3219 -81.6218 -70.2831 4.1689 -0.0254 3.6525

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