GENERAL INFO

Title: 000239090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24O9S
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: -1697.54912629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2046 -0.8707 1.4679 2.7880

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5241 -154.7883 -146.5634 9.6455 -8.9963 -7.4356

JOB |

Energies

Energy Value Units
SCF Done: -1697.54910390 Eh
Zero-point correction 0.388249 Eh
Thermal correction to Energy 0.418412 Eh
Thermal correction to Enthalpy 0.419356 Eh
Thermal correction to Gibbs Free Energy 0.322140 Eh
Sum of electronic and zero-point Energies -1697.160855 Eh
Sum of electronic and thermal Energies -1697.130692 Eh
Sum of electronic and thermal Enthalpies -1697.129748 Eh
Sum of electronic and thermal Free Energies -1697.226964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8808 1.8885 1.8517 2.7876

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3053 -168.5747 -150.0092 3.4645 12.2448 -4.3434

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