GENERAL INFO

Title: 000107313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30 O 7 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: -1550.66173089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6988 -1.6376 -0.0584 4.0456

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0960 -148.1377 -162.0592 19.9888 -6.8647 -3.2677

JOB |

Energies

Energy Value Units
SCF Done: -1550.66167674 Eh
Zero-point correction 0.444376 Eh
Thermal correction to Energy 0.474754 Eh
Thermal correction to Enthalpy 0.475698 Eh
Thermal correction to Gibbs Free Energy 0.377665 Eh
Sum of electronic and zero-point Energies -1550.217301 Eh
Sum of electronic and thermal Energies -1550.186923 Eh
Sum of electronic and thermal Enthalpies -1550.185979 Eh
Sum of electronic and thermal Free Energies -1550.284011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6211 3.0524 0.4236 4.0456

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1385 -164.5876 -162.0203 11.8956 10.1713 -0.5903

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