GENERAL INFO

Title: 000020818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -969.533009205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1673 -0.3928 -0.1932 6.1828

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4549 -75.9778 -77.4039 -1.5495 2.0354 3.5328

JOB |

Energies

Energy Value Units
SCF Done: -969.533005386 Eh
Zero-point correction 0.139758 Eh
Thermal correction to Energy 0.152469 Eh
Thermal correction to Enthalpy 0.153413 Eh
Thermal correction to Gibbs Free Energy 0.097825 Eh
Sum of electronic and zero-point Energies -969.393248 Eh
Sum of electronic and thermal Energies -969.380537 Eh
Sum of electronic and thermal Enthalpies -969.379593 Eh
Sum of electronic and thermal Free Energies -969.435181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1653 -0.4617 0.0223 6.1826

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5454 -74.7028 -78.7753 1.0321 2.3297 -3.0106

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