GENERAL INFO

Title: 000066844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 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: -1546.82367036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7578 1.3852 -4.8375 6.9251

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.7654 -154.7075 -157.6112 -0.9523 -16.5990 2.2133

JOB |

Energies

Energy Value Units
SCF Done: -1546.82359471 Eh
Zero-point correction 0.368321 Eh
Thermal correction to Energy 0.392942 Eh
Thermal correction to Enthalpy 0.393886 Eh
Thermal correction to Gibbs Free Energy 0.312134 Eh
Sum of electronic and zero-point Energies -1546.455274 Eh
Sum of electronic and thermal Energies -1546.430653 Eh
Sum of electronic and thermal Enthalpies -1546.429709 Eh
Sum of electronic and thermal Free Energies -1546.511460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9089 1.7385 -4.5648 6.9251

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.4453 -154.8636 -155.5063 -0.7374 -12.3211 1.9341

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