GENERAL INFO

Title: 000284342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8O4S
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: -1007.63462055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5745 -2.9639 3.2484 6.3453

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7581 -81.1499 -85.6772 -6.5414 8.6169 5.2569

JOB |

Energies

Energy Value Units
SCF Done: -1007.63458429 Eh
Zero-point correction 0.146424 Eh
Thermal correction to Energy 0.159405 Eh
Thermal correction to Enthalpy 0.160350 Eh
Thermal correction to Gibbs Free Energy 0.106917 Eh
Sum of electronic and zero-point Energies -1007.488160 Eh
Sum of electronic and thermal Energies -1007.475179 Eh
Sum of electronic and thermal Enthalpies -1007.474235 Eh
Sum of electronic and thermal Free Energies -1007.527667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0124 0.1211 3.8890 6.3453

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3632 -74.5348 -87.9387 -4.3825 -8.6548 -0.3956

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