GENERAL INFO

Title: 000047656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 O 7 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: -1579.17034525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0358 3.4567 -0.7950 4.0896

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3435 -163.2446 -159.4664 34.4642 -8.9267 0.1450

JOB |

Energies

Energy Value Units
SCF Done: -1579.17042327 Eh
Zero-point correction 0.277947 Eh
Thermal correction to Energy 0.301053 Eh
Thermal correction to Enthalpy 0.301997 Eh
Thermal correction to Gibbs Free Energy 0.221391 Eh
Sum of electronic and zero-point Energies -1578.892477 Eh
Sum of electronic and thermal Energies -1578.869370 Eh
Sum of electronic and thermal Enthalpies -1578.868426 Eh
Sum of electronic and thermal Free Energies -1578.949032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9822 3.5761 -0.0867 4.0896

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8331 -163.8100 -159.6144 -32.8650 0.4195 -0.1478

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