GENERAL INFO

Title: 000123213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 24 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: -1131.32217361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0816 1.2786 1.7937 4.6381

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5648 -113.0021 -107.6406 9.4822 14.1332 4.8410

JOB |

Energies

Energy Value Units
SCF Done: -1131.32214139 Eh
Zero-point correction 0.339472 Eh
Thermal correction to Energy 0.361444 Eh
Thermal correction to Enthalpy 0.362389 Eh
Thermal correction to Gibbs Free Energy 0.284736 Eh
Sum of electronic and zero-point Energies -1130.982670 Eh
Sum of electronic and thermal Energies -1130.960697 Eh
Sum of electronic and thermal Enthalpies -1130.959753 Eh
Sum of electronic and thermal Free Energies -1131.037406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1075 -0.4997 2.0956 4.6382

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7188 -115.5877 -104.4167 3.1773 -15.1582 -1.7475

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