GENERAL INFO

Title: 000065111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 24 O 1 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: -905.998509044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2736 4.3841 -1.1580 4.5427

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8933 -97.6375 -90.9738 23.3895 -5.4233 1.7270

JOB |

Energies

Energy Value Units
SCF Done: -905.998526730 Eh
Zero-point correction 0.328097 Eh
Thermal correction to Energy 0.346827 Eh
Thermal correction to Enthalpy 0.347772 Eh
Thermal correction to Gibbs Free Energy 0.277554 Eh
Sum of electronic and zero-point Energies -905.670430 Eh
Sum of electronic and thermal Energies -905.651699 Eh
Sum of electronic and thermal Enthalpies -905.650755 Eh
Sum of electronic and thermal Free Energies -905.720973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2503 -4.3438 -1.3059 4.5427

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4738 -97.5411 -91.2912 21.5505 5.7037 -2.2926

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