GENERAL INFO

Title: 000024181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17798
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: -1044.67914491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7407 -1.5917 0.8981 5.0807

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3592 -78.8500 -85.0963 2.9791 8.4607 2.8615

JOB |

Energies

Energy Value Units
SCF Done: -1044.67912443 Eh
Zero-point correction 0.142744 Eh
Thermal correction to Energy 0.156992 Eh
Thermal correction to Enthalpy 0.157936 Eh
Thermal correction to Gibbs Free Energy 0.100622 Eh
Sum of electronic and zero-point Energies -1044.536381 Eh
Sum of electronic and thermal Energies -1044.522133 Eh
Sum of electronic and thermal Enthalpies -1044.521189 Eh
Sum of electronic and thermal Free Energies -1044.578502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5144 1.3877 1.8732 5.0808

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5370 -77.7154 -87.5923 5.3012 -6.0620 -0.3110

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