GENERAL INFO

Title: 000143143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 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: -1321.74595229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9212 -0.5413 -1.2498 1.6443

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6560 -126.8076 -138.5051 -1.1890 -1.5277 1.2248

JOB |

Energies

Energy Value Units
SCF Done: -1321.74594240 Eh
Zero-point correction 0.366063 Eh
Thermal correction to Energy 0.390529 Eh
Thermal correction to Enthalpy 0.391473 Eh
Thermal correction to Gibbs Free Energy 0.313546 Eh
Sum of electronic and zero-point Energies -1321.379879 Eh
Sum of electronic and thermal Energies -1321.355414 Eh
Sum of electronic and thermal Enthalpies -1321.354470 Eh
Sum of electronic and thermal Free Energies -1321.432396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9578 -0.5394 1.2230 1.6444

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7386 -126.8845 -138.5436 1.2157 -1.6720 -0.9843

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