GENERAL INFO

Title: 000240317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22O4S
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: -1168.39183196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2415 1.0596 3.8880 4.2168

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6480 -101.4555 -105.5949 -2.7718 1.5882 -1.2908

JOB |

Energies

Energy Value Units
SCF Done: -1168.39183532 Eh
Zero-point correction 0.324922 Eh
Thermal correction to Energy 0.346619 Eh
Thermal correction to Enthalpy 0.347563 Eh
Thermal correction to Gibbs Free Energy 0.271343 Eh
Sum of electronic and zero-point Energies -1168.066914 Eh
Sum of electronic and thermal Energies -1168.045216 Eh
Sum of electronic and thermal Enthalpies -1168.044272 Eh
Sum of electronic and thermal Free Energies -1168.120493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0438 -2.2973 -3.3781 4.2165

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8522 -102.8404 -105.0598 1.0441 -0.8414 -2.9431

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