GENERAL INFO

Title: 000111380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 O 4 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: -1092.17161658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1316 -2.7993 1.4932 3.1754

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9099 -97.5255 -107.8525 1.1679 -2.8517 3.5671

JOB |

Energies

Energy Value Units
SCF Done: -1092.17144089 Eh
Zero-point correction 0.308598 Eh
Thermal correction to Energy 0.330281 Eh
Thermal correction to Enthalpy 0.331225 Eh
Thermal correction to Gibbs Free Energy 0.253417 Eh
Sum of electronic and zero-point Energies -1091.862843 Eh
Sum of electronic and thermal Energies -1091.841160 Eh
Sum of electronic and thermal Enthalpies -1091.840216 Eh
Sum of electronic and thermal Free Energies -1091.918024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0198 2.9008 -0.7907 3.1748

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6915 -98.0001 -106.0434 -1.3033 0.2981 4.9763

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