GENERAL INFO

Title: 000090574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 O 7 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: -1078.41978292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4180 2.5020 -0.4342 5.9836

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1850 -74.5580 -81.1747 8.5410 5.4882 -0.2425

JOB |

Energies

Energy Value Units
SCF Done: -1078.41978422 Eh
Zero-point correction 0.088416 Eh
Thermal correction to Energy 0.101463 Eh
Thermal correction to Enthalpy 0.102407 Eh
Thermal correction to Gibbs Free Energy 0.047973 Eh
Sum of electronic and zero-point Energies -1078.331368 Eh
Sum of electronic and thermal Energies -1078.318322 Eh
Sum of electronic and thermal Enthalpies -1078.317377 Eh
Sum of electronic and thermal Free Energies -1078.371811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5640 2.1528 -0.4571 5.9835

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0485 -73.2048 -81.3515 7.3601 3.5740 -2.6011

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