GENERAL INFO

Title: 000101166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 O 10 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: -1771.50420604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2126 -1.8897 -2.1062 3.5920

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1519 -156.7746 -161.7755 2.8917 3.3325 -15.4406

JOB |

Energies

Energy Value Units
SCF Done: -1771.50414879 Eh
Zero-point correction 0.369561 Eh
Thermal correction to Energy 0.400959 Eh
Thermal correction to Enthalpy 0.401903 Eh
Thermal correction to Gibbs Free Energy 0.301628 Eh
Sum of electronic and zero-point Energies -1771.134588 Eh
Sum of electronic and thermal Energies -1771.103190 Eh
Sum of electronic and thermal Enthalpies -1771.102245 Eh
Sum of electronic and thermal Free Energies -1771.202521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3522 -0.3501 -2.6924 3.5922

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3819 -154.3241 -166.8342 2.5853 -1.5114 -14.0549

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