GENERAL INFO

Title: 000078455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 1 O 7 S 2
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: -1687.35095217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1235 -0.6875 4.4118 11.0644

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7330 -114.0053 -121.0536 22.3861 7.0766 7.5803

JOB |

Energies

Energy Value Units
SCF Done: -1687.35094939 Eh
Zero-point correction 0.194301 Eh
Thermal correction to Energy 0.213942 Eh
Thermal correction to Enthalpy 0.214886 Eh
Thermal correction to Gibbs Free Energy 0.144523 Eh
Sum of electronic and zero-point Energies -1687.156649 Eh
Sum of electronic and thermal Energies -1687.137007 Eh
Sum of electronic and thermal Enthalpies -1687.136063 Eh
Sum of electronic and thermal Free Energies -1687.206426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0066 0.2902 4.7128 11.0647

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9354 -112.2792 -122.6905 21.9248 -3.5370 -6.6434

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