GENERAL INFO

Title: 000066585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 O 6 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: -1272.11229479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2097 5.0765 -1.1483 6.6941

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8659 -103.9161 -115.5978 -3.5127 -5.3753 6.5904

JOB |

Energies

Energy Value Units
SCF Done: -1272.11229046 Eh
Zero-point correction 0.172224 Eh
Thermal correction to Energy 0.188508 Eh
Thermal correction to Enthalpy 0.189452 Eh
Thermal correction to Gibbs Free Energy 0.128341 Eh
Sum of electronic and zero-point Energies -1271.940067 Eh
Sum of electronic and thermal Energies -1271.923783 Eh
Sum of electronic and thermal Enthalpies -1271.922838 Eh
Sum of electronic and thermal Free Energies -1271.983949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4429 4.8205 1.3544 6.6941

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6122 -102.8993 -116.2614 5.3880 -5.4671 -5.9527

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