GENERAL INFO

Title: 000190604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 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: -1810.48797982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5333 -6.3129 0.1837 6.8048

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5483 -201.0738 -175.2553 -8.8166 -15.6802 13.1159

JOB |

Energies

Energy Value Units
SCF Done: -1810.48802004 Eh
Zero-point correction 0.400134 Eh
Thermal correction to Energy 0.429026 Eh
Thermal correction to Enthalpy 0.429970 Eh
Thermal correction to Gibbs Free Energy 0.342960 Eh
Sum of electronic and zero-point Energies -1810.087886 Eh
Sum of electronic and thermal Energies -1810.058994 Eh
Sum of electronic and thermal Enthalpies -1810.058050 Eh
Sum of electronic and thermal Free Energies -1810.145060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4561 -6.3411 -0.2386 6.8043

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.9566 -182.6277 -173.2229 -11.0765 -3.7645 19.6306

Report data Creative Commons License
This HTML file Creative Commons License