GENERAL INFO

Title: 000048750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 N 2 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: -1240.71916989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2262 -2.5687 0.8787 2.7242

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0713 -125.5944 -134.0410 7.4562 -1.0708 1.1054

JOB |

Energies

Energy Value Units
SCF Done: -1240.71917023 Eh
Zero-point correction 0.340091 Eh
Thermal correction to Energy 0.362093 Eh
Thermal correction to Enthalpy 0.363038 Eh
Thermal correction to Gibbs Free Energy 0.285901 Eh
Sum of electronic and zero-point Energies -1240.379079 Eh
Sum of electronic and thermal Energies -1240.357077 Eh
Sum of electronic and thermal Enthalpies -1240.356133 Eh
Sum of electronic and thermal Free Energies -1240.433270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1719 -1.6270 2.1790 2.7248

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7654 -128.5056 -131.4918 5.1044 -6.5874 -3.1908

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