GENERAL INFO

Title: 000284288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24O5S
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: -1396.72981845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0846 -0.0551 2.5588 3.3009

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3335 -124.5238 -140.6590 6.9681 18.1996 10.8323

JOB |

Energies

Energy Value Units
SCF Done: -1396.72981690 Eh
Zero-point correction 0.374900 Eh
Thermal correction to Energy 0.399394 Eh
Thermal correction to Enthalpy 0.400338 Eh
Thermal correction to Gibbs Free Energy 0.318719 Eh
Sum of electronic and zero-point Energies -1396.354917 Eh
Sum of electronic and thermal Energies -1396.330423 Eh
Sum of electronic and thermal Enthalpies -1396.329479 Eh
Sum of electronic and thermal Free Energies -1396.411098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0995 0.0158 2.5468 3.3007

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9734 -125.2669 -140.0112 7.6274 -17.8675 -10.2963

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