GENERAL INFO

Title: 000117427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 O 5 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: -1239.89284315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1905 -2.4734 2.4257 4.7096

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6861 -113.7731 -109.2962 2.6649 5.3619 -8.3332

JOB |

Energies

Energy Value Units
SCF Done: -1239.89281081 Eh
Zero-point correction 0.265779 Eh
Thermal correction to Energy 0.284052 Eh
Thermal correction to Enthalpy 0.284997 Eh
Thermal correction to Gibbs Free Energy 0.218796 Eh
Sum of electronic and zero-point Energies -1239.627031 Eh
Sum of electronic and thermal Energies -1239.608758 Eh
Sum of electronic and thermal Enthalpies -1239.607814 Eh
Sum of electronic and thermal Free Energies -1239.674015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3342 -2.5249 2.1648 4.7094

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7795 -112.6703 -110.7364 1.5546 6.4540 -8.3139

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