GENERAL INFO

Title: 000066523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1158.88817806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6018 -2.8931 1.2335 7.3127

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4166 -94.3039 -106.1580 -8.0646 -7.7806 -3.2290

JOB |

Energies

Energy Value Units
SCF Done: -1158.88817798 Eh
Zero-point correction 0.162571 Eh
Thermal correction to Energy 0.177205 Eh
Thermal correction to Enthalpy 0.178149 Eh
Thermal correction to Gibbs Free Energy 0.121311 Eh
Sum of electronic and zero-point Energies -1158.725607 Eh
Sum of electronic and thermal Energies -1158.710973 Eh
Sum of electronic and thermal Enthalpies -1158.710029 Eh
Sum of electronic and thermal Free Energies -1158.766867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5496 2.9717 1.3214 7.3126

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2353 -93.8505 -106.7464 -8.7320 7.5383 3.0239

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