GENERAL INFO

Title: 000154173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 23 N 1 O 3 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: -1110.32416783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1318 9.3019 0.4348 9.5530

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1560 -114.3752 -114.3424 6.6825 2.0912 0.0965

JOB |

Energies

Energy Value Units
SCF Done: -1110.32419046 Eh
Zero-point correction 0.330904 Eh
Thermal correction to Energy 0.351464 Eh
Thermal correction to Enthalpy 0.352408 Eh
Thermal correction to Gibbs Free Energy 0.277388 Eh
Sum of electronic and zero-point Energies -1109.993286 Eh
Sum of electronic and thermal Energies -1109.972726 Eh
Sum of electronic and thermal Enthalpies -1109.971782 Eh
Sum of electronic and thermal Free Energies -1110.046803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1839 -9.2988 -0.1429 9.5529

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2268 -114.2915 -114.3489 -2.5994 -1.7755 0.1909

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