GENERAL INFO

Title: 000122379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 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: -1244.54656698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2170 -2.3804 -1.8605 4.4133

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7793 -121.4754 -117.6312 17.2329 7.8264 -3.1139

JOB |

Energies

Energy Value Units
SCF Done: -1244.54652924 Eh
Zero-point correction 0.348302 Eh
Thermal correction to Energy 0.372385 Eh
Thermal correction to Enthalpy 0.373329 Eh
Thermal correction to Gibbs Free Energy 0.286094 Eh
Sum of electronic and zero-point Energies -1244.198227 Eh
Sum of electronic and thermal Energies -1244.174144 Eh
Sum of electronic and thermal Enthalpies -1244.173200 Eh
Sum of electronic and thermal Free Energies -1244.260436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1911 -0.4597 -3.0138 4.4133

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7196 -116.8641 -122.9368 7.6459 17.4677 -2.7848

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