GENERAL INFO

Title: 000269425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8O4S
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: -1045.81400540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1358 0.2915 0.1503 2.1608

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9303 -93.2118 -92.4032 10.8678 10.4686 -2.6421

JOB |

Energies

Energy Value Units
SCF Done: -1045.81400994 Eh
Zero-point correction 0.152648 Eh
Thermal correction to Energy 0.166753 Eh
Thermal correction to Enthalpy 0.167697 Eh
Thermal correction to Gibbs Free Energy 0.107707 Eh
Sum of electronic and zero-point Energies -1045.661362 Eh
Sum of electronic and thermal Energies -1045.647257 Eh
Sum of electronic and thermal Enthalpies -1045.646313 Eh
Sum of electronic and thermal Free Energies -1045.706303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1536 0.1652 -0.0675 2.1609

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7340 -93.3416 -90.1928 15.4869 -2.3145 0.3708

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