GENERAL INFO

Title: 000150338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -1087.30252450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0026 2.9894 2.0173 5.3877

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2577 -99.6943 -101.9889 -3.2075 11.4937 -5.7090

JOB |

Energies

Energy Value Units
SCF Done: -1087.30253382 Eh
Zero-point correction 0.223348 Eh
Thermal correction to Energy 0.240261 Eh
Thermal correction to Enthalpy 0.241205 Eh
Thermal correction to Gibbs Free Energy 0.177263 Eh
Sum of electronic and zero-point Energies -1087.079186 Eh
Sum of electronic and thermal Energies -1087.062273 Eh
Sum of electronic and thermal Enthalpies -1087.061329 Eh
Sum of electronic and thermal Free Energies -1087.125271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1200 2.6193 -2.2787 5.3877

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0004 -103.5607 -97.4091 10.2819 5.8747 4.2766

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