GENERAL INFO

Title: 000131304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 25 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1429.46901450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7956 3.8328 0.2514 5.4000

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9030 -95.8500 -130.6845 1.0947 0.6690 4.6483

JOB |

Energies

Energy Value Units
SCF Done: -1429.46896694 Eh
Zero-point correction 0.377794 Eh
Thermal correction to Energy 0.403035 Eh
Thermal correction to Enthalpy 0.403979 Eh
Thermal correction to Gibbs Free Energy 0.321897 Eh
Sum of electronic and zero-point Energies -1429.091173 Eh
Sum of electronic and thermal Energies -1429.065932 Eh
Sum of electronic and thermal Enthalpies -1429.064988 Eh
Sum of electronic and thermal Free Energies -1429.147070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1422 3.9094 -0.2981 3.9233

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9567 -90.9346 -130.4180 6.7417 -1.3709 -5.9636

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