GENERAL INFO

Title: 000020244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 24 O 6 S 2
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: -1679.44907295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0093 -6.8552 -0.0787 6.8557

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9146 -134.8882 -143.2134 0.0724 -7.9538 0.2753

JOB |

Energies

Energy Value Units
SCF Done: -1679.44907585 Eh
Zero-point correction 0.347042 Eh
Thermal correction to Energy 0.373425 Eh
Thermal correction to Enthalpy 0.374369 Eh
Thermal correction to Gibbs Free Energy 0.283007 Eh
Sum of electronic and zero-point Energies -1679.102034 Eh
Sum of electronic and thermal Energies -1679.075651 Eh
Sum of electronic and thermal Enthalpies -1679.074707 Eh
Sum of electronic and thermal Free Energies -1679.166069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0088 6.8555 0.0522 6.8557

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0004 -134.4937 -143.1298 -0.0529 7.9388 0.2310

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