GENERAL INFO

Title: 000067015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38964
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: -1083.73843209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8023 -2.4451 0.0470 7.2286

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7899 -83.9336 -102.3483 -2.1493 -0.7229 1.8203

JOB |

Energies

Energy Value Units
SCF Done: -1083.73843818 Eh
Zero-point correction 0.158893 Eh
Thermal correction to Energy 0.171620 Eh
Thermal correction to Enthalpy 0.172564 Eh
Thermal correction to Gibbs Free Energy 0.120440 Eh
Sum of electronic and zero-point Energies -1083.579545 Eh
Sum of electronic and thermal Energies -1083.566818 Eh
Sum of electronic and thermal Enthalpies -1083.565874 Eh
Sum of electronic and thermal Free Energies -1083.617998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9222 2.0815 0.0471 7.2285

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3715 -83.2090 -102.4960 0.1989 0.3653 -1.0632

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