GENERAL INFO

Title: 000259715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O8S
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: -1504.64627405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9646 1.2227 0.9794 2.5128

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6144 -136.8914 -130.1035 -7.1668 3.7624 9.0730

JOB |

Energies

Energy Value Units
SCF Done: -1504.64631353 Eh
Zero-point correction 0.300843 Eh
Thermal correction to Energy 0.326275 Eh
Thermal correction to Enthalpy 0.327219 Eh
Thermal correction to Gibbs Free Energy 0.240833 Eh
Sum of electronic and zero-point Energies -1504.345471 Eh
Sum of electronic and thermal Energies -1504.320038 Eh
Sum of electronic and thermal Enthalpies -1504.319094 Eh
Sum of electronic and thermal Free Energies -1504.405480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4313 0.0519 -0.6330 2.5129

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7581 -133.7980 -137.3228 0.1274 -1.3312 -10.8991

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