GENERAL INFO

Title: 000106723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86400
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: -1126.79680500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4217 2.0749 2.1950 3.3383

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5151 -98.1595 -101.6002 -4.8998 0.7861 -0.7507

JOB |

Energies

Energy Value Units
SCF Done: -1126.79687301 Eh
Zero-point correction 0.264390 Eh
Thermal correction to Energy 0.284447 Eh
Thermal correction to Enthalpy 0.285391 Eh
Thermal correction to Gibbs Free Energy 0.213212 Eh
Sum of electronic and zero-point Energies -1126.532483 Eh
Sum of electronic and thermal Energies -1126.512427 Eh
Sum of electronic and thermal Enthalpies -1126.511482 Eh
Sum of electronic and thermal Free Energies -1126.583661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6399 1.7757 -2.3023 3.3381

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0248 -99.2301 -101.9087 3.5535 1.0904 0.8510

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