GENERAL INFO

Title: 000057988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 O 2 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: -1171.52212200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6471 2.9813 -0.6610 3.1215

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5066 -116.4958 -122.5141 -9.4990 -8.7695 1.2522

JOB |

Energies

Energy Value Units
SCF Done: -1171.52218596 Eh
Zero-point correction 0.360666 Eh
Thermal correction to Energy 0.383748 Eh
Thermal correction to Enthalpy 0.384692 Eh
Thermal correction to Gibbs Free Energy 0.306049 Eh
Sum of electronic and zero-point Energies -1171.161520 Eh
Sum of electronic and thermal Energies -1171.138438 Eh
Sum of electronic and thermal Enthalpies -1171.137494 Eh
Sum of electronic and thermal Free Energies -1171.216137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2107 3.1037 -0.2514 3.1210

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7797 -119.1049 -124.1458 -8.6175 -9.7934 -0.6520

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