GENERAL INFO

Title: 000073834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 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: -1137.04375310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5679 -0.0958 -0.2789 0.6399

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4949 -123.5702 -122.6551 9.4940 1.2953 -2.5218

JOB |

Energies

Energy Value Units
SCF Done: -1137.04377587 Eh
Zero-point correction 0.423946 Eh
Thermal correction to Energy 0.448187 Eh
Thermal correction to Enthalpy 0.449131 Eh
Thermal correction to Gibbs Free Energy 0.363334 Eh
Sum of electronic and zero-point Energies -1136.619830 Eh
Sum of electronic and thermal Energies -1136.595589 Eh
Sum of electronic and thermal Enthalpies -1136.594645 Eh
Sum of electronic and thermal Free Energies -1136.680442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5704 0.0843 0.2774 0.6398

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5767 -123.2170 -122.6843 -9.4686 -1.3802 -2.4439

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