GENERAL INFO

Title: 000075905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 O 3 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: -932.446398483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8188 -0.1795 1.3270 5.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9795 -74.3177 -83.9515 -0.6024 -9.0411 0.3938

JOB |

Energies

Energy Value Units
SCF Done: -932.446391214 Eh
Zero-point correction 0.140886 Eh
Thermal correction to Energy 0.153248 Eh
Thermal correction to Enthalpy 0.154192 Eh
Thermal correction to Gibbs Free Energy 0.101512 Eh
Sum of electronic and zero-point Energies -932.305505 Eh
Sum of electronic and thermal Energies -932.293144 Eh
Sum of electronic and thermal Enthalpies -932.292199 Eh
Sum of electronic and thermal Free Energies -932.344879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7857 0.1625 1.4441 5.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6505 -74.3497 -84.4513 -0.5883 8.4961 -0.5445

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