GENERAL INFO

Title: 000094437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 12 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: -1729.19857135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1368 -0.4331 7.1896 7.8561

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3514 -185.6194 -177.5739 -1.6790 22.5906 0.3598

JOB |

Energies

Energy Value Units
SCF Done: -1729.19847220 Eh
Zero-point correction 0.270627 Eh
Thermal correction to Energy 0.295152 Eh
Thermal correction to Enthalpy 0.296097 Eh
Thermal correction to Gibbs Free Energy 0.215377 Eh
Sum of electronic and zero-point Energies -1728.927845 Eh
Sum of electronic and thermal Energies -1728.903320 Eh
Sum of electronic and thermal Enthalpies -1728.902376 Eh
Sum of electronic and thermal Free Energies -1728.983095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6722 -0.3607 6.9356 7.8560

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9573 -184.6708 -172.7631 -6.4348 23.7510 -3.0724

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