GENERAL INFO

Title: 000051994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: -971.935612546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6783 -3.5754 -0.0202 3.9497

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2566 -87.5376 -86.9461 -17.8058 -0.0428 0.0455

JOB |

Energies

Energy Value Units
SCF Done: -971.935612166 Eh
Zero-point correction 0.181918 Eh
Thermal correction to Energy 0.195666 Eh
Thermal correction to Enthalpy 0.196610 Eh
Thermal correction to Gibbs Free Energy 0.140373 Eh
Sum of electronic and zero-point Energies -971.753694 Eh
Sum of electronic and thermal Energies -971.739946 Eh
Sum of electronic and thermal Enthalpies -971.739002 Eh
Sum of electronic and thermal Free Energies -971.795240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6763 3.5761 -0.0453 3.9497

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5100 -87.0312 -86.9457 -16.8882 0.1326 -0.0342

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