GENERAL INFO

Title: 000187487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 O 6 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: -1195.94646919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8732 -3.2365 -2.5040 4.5004

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8994 -90.9763 -103.0381 14.6359 7.5100 -5.8222

JOB |

Energies

Energy Value Units
SCF Done: -1195.94647544 Eh
Zero-point correction 0.157341 Eh
Thermal correction to Energy 0.174076 Eh
Thermal correction to Enthalpy 0.175020 Eh
Thermal correction to Gibbs Free Energy 0.109744 Eh
Sum of electronic and zero-point Energies -1195.789135 Eh
Sum of electronic and thermal Energies -1195.772400 Eh
Sum of electronic and thermal Enthalpies -1195.771455 Eh
Sum of electronic and thermal Free Energies -1195.836731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1761 3.2632 2.2068 4.5004

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6932 -88.6762 -101.3841 -12.0446 -5.1259 -4.7368

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