GENERAL INFO

Title: 000226499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12O4S
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: -1048.04627166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2006 0.7598 -1.3066 5.4158

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6523 -80.1875 -91.1279 2.0798 1.0243 9.7294

JOB |

Energies

Energy Value Units
SCF Done: -1048.04632232 Eh
Zero-point correction 0.196649 Eh
Thermal correction to Energy 0.211476 Eh
Thermal correction to Enthalpy 0.212421 Eh
Thermal correction to Gibbs Free Energy 0.153378 Eh
Sum of electronic and zero-point Energies -1047.849673 Eh
Sum of electronic and thermal Energies -1047.834846 Eh
Sum of electronic and thermal Enthalpies -1047.833902 Eh
Sum of electronic and thermal Free Energies -1047.892944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2408 0.4136 -1.3012 5.4158

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8083 -74.7825 -96.5384 1.1028 -1.1035 3.1127

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