GENERAL INFO

Title: 000107650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 N 3 O 6 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: -1482.18190722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4349 -1.1919 -1.1885 2.2118

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1060 -140.2841 -139.6345 6.6303 -17.4670 3.3995

JOB |

Energies

Energy Value Units
SCF Done: -1482.18190771 Eh
Zero-point correction 0.338725 Eh
Thermal correction to Energy 0.365042 Eh
Thermal correction to Enthalpy 0.365986 Eh
Thermal correction to Gibbs Free Energy 0.273637 Eh
Sum of electronic and zero-point Energies -1481.843183 Eh
Sum of electronic and thermal Energies -1481.816866 Eh
Sum of electronic and thermal Enthalpies -1481.815922 Eh
Sum of electronic and thermal Free Energies -1481.908271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6131 -0.7428 1.3179 2.2115

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0497 -138.5600 -139.9404 -10.1907 -15.7159 -1.6015

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