GENERAL INFO

Title: 000284294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O5S
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: -1318.25231895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3185 -3.9462 -0.0097 5.1560

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8228 -120.3808 -126.6866 16.4286 3.4920 -0.5981

JOB |

Energies

Energy Value Units
SCF Done: -1318.25230842 Eh
Zero-point correction 0.319572 Eh
Thermal correction to Energy 0.340663 Eh
Thermal correction to Enthalpy 0.341607 Eh
Thermal correction to Gibbs Free Energy 0.269537 Eh
Sum of electronic and zero-point Energies -1317.932736 Eh
Sum of electronic and thermal Energies -1317.911646 Eh
Sum of electronic and thermal Enthalpies -1317.910701 Eh
Sum of electronic and thermal Free Energies -1317.982772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3553 3.9140 0.0970 5.1563

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3025 -118.0371 -126.9021 -14.4532 -3.4711 -0.8357

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