GENERAL INFO

Title: 000152001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 O 9 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: -1849.56330870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2533 -2.2798 -0.7791 3.2988

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.8757 -215.3794 -179.9294 22.0945 10.9028 10.1776

JOB |

Energies

Energy Value Units
SCF Done: -1849.56329699 Eh
Zero-point correction 0.410735 Eh
Thermal correction to Energy 0.442780 Eh
Thermal correction to Enthalpy 0.443724 Eh
Thermal correction to Gibbs Free Energy 0.340926 Eh
Sum of electronic and zero-point Energies -1849.152562 Eh
Sum of electronic and thermal Energies -1849.120517 Eh
Sum of electronic and thermal Enthalpies -1849.119573 Eh
Sum of electronic and thermal Free Energies -1849.222371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3015 -2.1863 -0.8985 3.2991

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0204 -215.2371 -179.6544 24.0846 11.7857 9.0050

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