GENERAL INFO

Title: 000080675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50465
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: -1158.87625312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5999 2.3640 -1.3178 8.0675

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5624 -101.7592 -105.6699 8.3385 9.7206 2.4622

JOB |

Energies

Energy Value Units
SCF Done: -1158.87629261 Eh
Zero-point correction 0.160853 Eh
Thermal correction to Energy 0.176245 Eh
Thermal correction to Enthalpy 0.177189 Eh
Thermal correction to Gibbs Free Energy 0.118066 Eh
Sum of electronic and zero-point Energies -1158.715440 Eh
Sum of electronic and thermal Energies -1158.700048 Eh
Sum of electronic and thermal Enthalpies -1158.699104 Eh
Sum of electronic and thermal Free Energies -1158.758227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6756 2.0026 1.4684 8.0673

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4155 -102.1818 -106.0653 -8.6761 9.0561 -1.7515

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