GENERAL INFO

Title: 000209060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 1 O 4 S 2
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: -1658.31381870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2205 0.6135 -0.0579 3.2790

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.3332 -134.2147 -135.8434 -13.3696 -2.9340 3.9939

JOB |

Energies

Energy Value Units
SCF Done: -1658.31382810 Eh
Zero-point correction 0.324110 Eh
Thermal correction to Energy 0.348700 Eh
Thermal correction to Enthalpy 0.349645 Eh
Thermal correction to Gibbs Free Energy 0.263914 Eh
Sum of electronic and zero-point Energies -1657.989718 Eh
Sum of electronic and thermal Energies -1657.965128 Eh
Sum of electronic and thermal Enthalpies -1657.964184 Eh
Sum of electronic and thermal Free Energies -1658.049914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2335 0.5430 0.0116 3.2788

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5246 -133.5247 -136.1044 11.9514 -3.6880 -3.7543

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