GENERAL INFO

Title: 000067025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 O 4 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: -1083.73408729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6460 0.3771 1.2460 5.7942

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9403 -83.9105 -100.6323 -3.2590 7.3010 4.3110

JOB |

Energies

Energy Value Units
SCF Done: -1083.73408860 Eh
Zero-point correction 0.158254 Eh
Thermal correction to Energy 0.172014 Eh
Thermal correction to Enthalpy 0.172958 Eh
Thermal correction to Gibbs Free Energy 0.117946 Eh
Sum of electronic and zero-point Energies -1083.575834 Eh
Sum of electronic and thermal Energies -1083.562075 Eh
Sum of electronic and thermal Enthalpies -1083.561131 Eh
Sum of electronic and thermal Free Energies -1083.616142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6087 -0.5345 1.3523 5.7942

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8210 -83.5586 -101.2568 -3.0602 -7.0346 -3.7403

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