GENERAL INFO

Title: 000192051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 32 O 4 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: -1554.90795623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4875 -1.6681 -0.9577 2.4316

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2483 -193.2434 -169.5797 -29.6505 7.1500 -8.3450

JOB |

Energies

Energy Value Units
SCF Done: -1554.90812640 Eh
Zero-point correction 0.499393 Eh
Thermal correction to Energy 0.526586 Eh
Thermal correction to Enthalpy 0.527530 Eh
Thermal correction to Gibbs Free Energy 0.443094 Eh
Sum of electronic and zero-point Energies -1554.408733 Eh
Sum of electronic and thermal Energies -1554.381541 Eh
Sum of electronic and thermal Enthalpies -1554.380597 Eh
Sum of electronic and thermal Free Energies -1554.465033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0579 -2.0453 -0.7807 2.4315

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.8986 -179.1301 -167.7353 -28.6630 5.4736 -10.4001

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