GENERAL INFO

Title: 000249158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10O4S
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: -1008.79345451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0274 3.1340 0.6971 5.1505

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0922 -92.0313 -85.9475 -4.1992 -12.0337 -7.0204

JOB |

Energies

Energy Value Units
SCF Done: -1008.79340773 Eh
Zero-point correction 0.168883 Eh
Thermal correction to Energy 0.182753 Eh
Thermal correction to Enthalpy 0.183697 Eh
Thermal correction to Gibbs Free Energy 0.124352 Eh
Sum of electronic and zero-point Energies -1008.624525 Eh
Sum of electronic and thermal Energies -1008.610655 Eh
Sum of electronic and thermal Enthalpies -1008.609710 Eh
Sum of electronic and thermal Free Energies -1008.669056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0654 -2.4909 -1.9482 5.1505

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7040 -96.1416 -82.2582 -11.9540 4.3057 -2.2815

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