GENERAL INFO

Title: 000112967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87824
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: -1771.49761286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3630 4.1427 1.2794 4.5449

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8965 -152.1297 -169.4715 -2.4038 -6.9827 0.4706

JOB |

Energies

Energy Value Units
SCF Done: -1771.49761478 Eh
Zero-point correction 0.368083 Eh
Thermal correction to Energy 0.399439 Eh
Thermal correction to Enthalpy 0.400383 Eh
Thermal correction to Gibbs Free Energy 0.296154 Eh
Sum of electronic and zero-point Energies -1771.129532 Eh
Sum of electronic and thermal Energies -1771.098176 Eh
Sum of electronic and thermal Enthalpies -1771.097232 Eh
Sum of electronic and thermal Free Energies -1771.201460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6994 3.5066 1.0372 4.5452

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9314 -154.6482 -169.3981 -2.5299 -6.3382 -2.7940

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