GENERAL INFO

Title: 000167660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 O 4 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: -969.547752322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6378 -1.5837 2.6772 4.7863

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8505 -74.4393 -84.4124 8.3622 9.0224 -0.8918

JOB |

Energies

Energy Value Units
SCF Done: -969.547747315 Eh
Zero-point correction 0.139948 Eh
Thermal correction to Energy 0.152718 Eh
Thermal correction to Enthalpy 0.153662 Eh
Thermal correction to Gibbs Free Energy 0.099452 Eh
Sum of electronic and zero-point Energies -969.407800 Eh
Sum of electronic and thermal Energies -969.395030 Eh
Sum of electronic and thermal Enthalpies -969.394085 Eh
Sum of electronic and thermal Free Energies -969.448295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7061 1.5302 2.6136 4.7862

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1255 -74.5979 -83.7679 8.8196 -8.4552 0.8995

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