GENERAL INFO

Title: 000153145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 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: -1733.96194760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5636 -6.0688 0.7459 8.9704

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3065 -177.6278 -182.1450 28.4117 -12.1769 -0.0923

JOB |

Energies

Energy Value Units
SCF Done: -1733.96194326 Eh
Zero-point correction 0.356217 Eh
Thermal correction to Energy 0.385426 Eh
Thermal correction to Enthalpy 0.386370 Eh
Thermal correction to Gibbs Free Energy 0.288803 Eh
Sum of electronic and zero-point Energies -1733.605727 Eh
Sum of electronic and thermal Energies -1733.576517 Eh
Sum of electronic and thermal Enthalpies -1733.575573 Eh
Sum of electronic and thermal Free Energies -1733.673140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6052 -6.0650 0.2363 8.9704

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5354 -179.3295 -182.3623 -27.7353 -5.8658 -1.1693

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