GENERAL INFO

Title: 000269609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10O5S
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: -1198.13565985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7512 8.4893 -0.0028 9.2812

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4000 -116.1550 -113.4003 -8.0010 -0.0341 -0.0038

JOB |

Energies

Energy Value Units
SCF Done: -1198.13569543 Eh
Zero-point correction 0.188544 Eh
Thermal correction to Energy 0.204496 Eh
Thermal correction to Enthalpy 0.205440 Eh
Thermal correction to Gibbs Free Energy 0.144733 Eh
Sum of electronic and zero-point Energies -1197.947152 Eh
Sum of electronic and thermal Energies -1197.931200 Eh
Sum of electronic and thermal Enthalpies -1197.930256 Eh
Sum of electronic and thermal Free Energies -1197.990963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3300 8.6630 -0.0063 9.2810

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1793 -115.8799 -113.4004 -8.8325 -0.0408 -0.0050

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