GENERAL INFO

Title: 000113072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 1 O 5 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: -1731.04453695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5666 -12.6621 1.6108 13.5565

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4321 -133.7884 -146.4705 -38.7237 -0.3980 7.7322

JOB |

Energies

Energy Value Units
SCF Done: -1731.04456670 Eh
Zero-point correction 0.286548 Eh
Thermal correction to Energy 0.308827 Eh
Thermal correction to Enthalpy 0.309771 Eh
Thermal correction to Gibbs Free Energy 0.235617 Eh
Sum of electronic and zero-point Energies -1730.758018 Eh
Sum of electronic and thermal Energies -1730.735740 Eh
Sum of electronic and thermal Enthalpies -1730.734796 Eh
Sum of electronic and thermal Free Energies -1730.808950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0457 10.0529 0.9471 13.5566

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2596 -106.0471 -146.0016 -27.2854 0.7107 -0.6905

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