GENERAL INFO

Title: 000054266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 O 5 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: -1550.29026683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7867 -0.5596 0.0011 3.8278

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0430 -158.5415 -150.8771 -7.7731 15.2201 3.6059

JOB |

Energies

Energy Value Units
SCF Done: -1550.29012791 Eh
Zero-point correction 0.416755 Eh
Thermal correction to Energy 0.445803 Eh
Thermal correction to Enthalpy 0.446747 Eh
Thermal correction to Gibbs Free Energy 0.354098 Eh
Sum of electronic and zero-point Energies -1549.873373 Eh
Sum of electronic and thermal Energies -1549.844325 Eh
Sum of electronic and thermal Enthalpies -1549.843381 Eh
Sum of electronic and thermal Free Energies -1549.936030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7976 0.4586 -0.1363 3.8277

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9408 -156.3563 -155.5501 -3.2785 -15.4186 -5.6810

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