GENERAL INFO

Title: 000185355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 O 5 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: -1044.64687893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9211 -6.2051 -0.0410 6.2732

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0145 -83.3406 -80.3971 3.0591 -0.0386 0.1548

JOB |

Energies

Energy Value Units
SCF Done: -1044.64687798 Eh
Zero-point correction 0.141186 Eh
Thermal correction to Energy 0.154487 Eh
Thermal correction to Enthalpy 0.155432 Eh
Thermal correction to Gibbs Free Energy 0.101124 Eh
Sum of electronic and zero-point Energies -1044.505691 Eh
Sum of electronic and thermal Energies -1044.492391 Eh
Sum of electronic and thermal Enthalpies -1044.491446 Eh
Sum of electronic and thermal Free Energies -1044.545754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3498 6.2637 -0.0054 6.2735

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6451 -82.4846 -80.3981 -0.5861 -0.0400 -0.0310

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