GENERAL INFO

Title: 000168847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 O 6 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: -1588.44547398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6528 -2.1509 -0.5744 8.9346

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.8440 -165.6814 -163.7687 -7.8879 -9.8763 -0.8985

JOB |

Energies

Energy Value Units
SCF Done: -1588.44538984 Eh
Zero-point correction 0.442888 Eh
Thermal correction to Energy 0.468665 Eh
Thermal correction to Enthalpy 0.469609 Eh
Thermal correction to Gibbs Free Energy 0.388483 Eh
Sum of electronic and zero-point Energies -1588.002501 Eh
Sum of electronic and thermal Energies -1587.976725 Eh
Sum of electronic and thermal Enthalpies -1587.975781 Eh
Sum of electronic and thermal Free Energies -1588.056907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6296 2.1052 -0.9544 8.9338

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.7249 -165.4395 -163.9113 -6.3851 10.5256 1.0712

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