GENERAL INFO

Title: 000156466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -1357.60958870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8280 0.1680 -3.4806 3.9350

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9938 -116.4280 -132.8979 4.6191 3.8757 -0.8982

JOB |

Energies

Energy Value Units
SCF Done: -1357.60950335 Eh
Zero-point correction 0.347402 Eh
Thermal correction to Energy 0.370462 Eh
Thermal correction to Enthalpy 0.371406 Eh
Thermal correction to Gibbs Free Energy 0.290869 Eh
Sum of electronic and zero-point Energies -1357.262101 Eh
Sum of electronic and thermal Energies -1357.239041 Eh
Sum of electronic and thermal Enthalpies -1357.238097 Eh
Sum of electronic and thermal Free Energies -1357.318635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1063 1.1465 -3.5975 3.9345

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2946 -121.9250 -133.2023 1.3776 3.4253 -2.9781

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