GENERAL INFO

Title: 000009711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -1126.92775867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4538 -2.1782 2.2253 4.6504

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2457 -103.3811 -92.0450 -1.1944 2.1874 -5.7952

JOB |

Energies

Energy Value Units
SCF Done: -1126.92777168 Eh
Zero-point correction 0.269430 Eh
Thermal correction to Energy 0.287367 Eh
Thermal correction to Enthalpy 0.288311 Eh
Thermal correction to Gibbs Free Energy 0.223547 Eh
Sum of electronic and zero-point Energies -1126.658342 Eh
Sum of electronic and thermal Energies -1126.640405 Eh
Sum of electronic and thermal Enthalpies -1126.639461 Eh
Sum of electronic and thermal Free Energies -1126.704225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4694 -2.1130 2.2641 4.6506

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0575 -104.0408 -91.7874 -0.6213 2.0303 -5.2854

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