GENERAL INFO

Title: 000153154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 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: -1809.09504535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6940 0.4278 0.3178 0.8750

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.8531 -194.4452 -163.3716 31.6906 18.1977 -2.3893

JOB |

Energies

Energy Value Units
SCF Done: -1809.09500950 Eh
Zero-point correction 0.361899 Eh
Thermal correction to Energy 0.391435 Eh
Thermal correction to Enthalpy 0.392379 Eh
Thermal correction to Gibbs Free Energy 0.296687 Eh
Sum of electronic and zero-point Energies -1808.733111 Eh
Sum of electronic and thermal Energies -1808.703575 Eh
Sum of electronic and thermal Enthalpies -1808.702631 Eh
Sum of electronic and thermal Free Energies -1808.798323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6650 0.4934 0.2834 0.8751

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.5494 -189.6900 -163.8933 32.1971 17.1413 -0.2308

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