GENERAL INFO

Title: 000229599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H21NO2S
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: -957.836866059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3332 3.3920 1.8602 4.0919

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6195 -95.5120 -94.2255 12.7651 7.1282 -0.3485

JOB |

Energies

Energy Value Units
SCF Done: -957.836928629 Eh
Zero-point correction 0.292417 Eh
Thermal correction to Energy 0.310855 Eh
Thermal correction to Enthalpy 0.311799 Eh
Thermal correction to Gibbs Free Energy 0.243010 Eh
Sum of electronic and zero-point Energies -957.544512 Eh
Sum of electronic and thermal Energies -957.526073 Eh
Sum of electronic and thermal Enthalpies -957.525129 Eh
Sum of electronic and thermal Free Energies -957.593919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2071 -3.6135 -1.4936 4.0921

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1886 -97.1077 -94.1073 -12.2762 -5.4540 -0.4655

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