GENERAL INFO

Title: 000126008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 O 8 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: -1768.45763788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8360 -8.4990 -2.2473 10.0334

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0798 -209.9564 -173.2945 -44.7338 -0.6832 -10.6274

JOB |

Energies

Energy Value Units
SCF Done: -1768.45761350 Eh
Zero-point correction 0.297733 Eh
Thermal correction to Energy 0.323775 Eh
Thermal correction to Enthalpy 0.324719 Eh
Thermal correction to Gibbs Free Energy 0.240834 Eh
Sum of electronic and zero-point Energies -1768.159881 Eh
Sum of electronic and thermal Energies -1768.133839 Eh
Sum of electronic and thermal Enthalpies -1768.132895 Eh
Sum of electronic and thermal Free Energies -1768.216780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7189 9.1000 2.0054 10.0330

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7956 -193.2001 -173.0708 48.4194 0.5594 -10.5203

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