GENERAL INFO

Title: 000023882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 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: -980.020952852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6070 -2.9014 0.0259 3.9006

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2193 -97.9769 -94.2935 -20.6477 0.1754 0.0630

JOB |

Energies

Energy Value Units
SCF Done: -980.020955927 Eh
Zero-point correction 0.309700 Eh
Thermal correction to Energy 0.328545 Eh
Thermal correction to Enthalpy 0.329489 Eh
Thermal correction to Gibbs Free Energy 0.258702 Eh
Sum of electronic and zero-point Energies -979.711256 Eh
Sum of electronic and thermal Energies -979.692411 Eh
Sum of electronic and thermal Enthalpies -979.691466 Eh
Sum of electronic and thermal Free Energies -979.762254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5835 -2.9224 0.0042 3.9006

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6850 -98.4223 -94.2927 -19.5487 0.0224 -0.0090

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