GENERAL INFO

Title: 000159663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 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: -1514.51344306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8824 -5.3128 -0.2140 5.6405

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.8979 -169.9054 -148.4503 5.4386 -1.6985 -0.8691

JOB |

Energies

Energy Value Units
SCF Done: -1514.51338515 Eh
Zero-point correction 0.462281 Eh
Thermal correction to Energy 0.487028 Eh
Thermal correction to Enthalpy 0.487972 Eh
Thermal correction to Gibbs Free Energy 0.407838 Eh
Sum of electronic and zero-point Energies -1514.051105 Eh
Sum of electronic and thermal Energies -1514.026358 Eh
Sum of electronic and thermal Enthalpies -1514.025413 Eh
Sum of electronic and thermal Free Energies -1514.105547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0641 5.2439 -0.2409 5.6406

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.2489 -169.7564 -148.3827 -8.5839 -0.0543 0.6418

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