GENERAL INFO

Title: 000209075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 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: -1661.35159945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5810 0.8111 -4.5385 4.6468

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5997 -150.4268 -174.2327 -4.2821 -0.4768 5.6543

JOB |

Energies

Energy Value Units
SCF Done: -1661.35166250 Eh
Zero-point correction 0.401468 Eh
Thermal correction to Energy 0.428368 Eh
Thermal correction to Enthalpy 0.429313 Eh
Thermal correction to Gibbs Free Energy 0.340223 Eh
Sum of electronic and zero-point Energies -1660.950194 Eh
Sum of electronic and thermal Energies -1660.923294 Eh
Sum of electronic and thermal Enthalpies -1660.922350 Eh
Sum of electronic and thermal Free Energies -1661.011439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2685 -0.1230 -4.6381 4.6475

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4487 -160.9018 -173.1298 -5.0829 4.0636 -0.7246

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