GENERAL INFO

Title: 000043786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 N 2 O 4 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: -1317.04993460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0692 -0.4871 1.6240 7.2696

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3190 -127.5714 -129.8340 -2.5413 1.4269 -8.1731

JOB |

Energies

Energy Value Units
SCF Done: -1317.04987547 Eh
Zero-point correction 0.364257 Eh
Thermal correction to Energy 0.388708 Eh
Thermal correction to Enthalpy 0.389652 Eh
Thermal correction to Gibbs Free Energy 0.305301 Eh
Sum of electronic and zero-point Energies -1316.685619 Eh
Sum of electronic and thermal Energies -1316.661168 Eh
Sum of electronic and thermal Enthalpies -1316.660224 Eh
Sum of electronic and thermal Free Energies -1316.744575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1626 -0.2057 1.2200 7.2686

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8249 -126.5752 -131.9849 -5.3873 -3.0179 7.1323

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