GENERAL INFO

Title: 000110491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -1314.44875844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1019 1.7231 4.0715 8.3656

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8322 -124.5655 -130.1519 -12.0596 4.0732 2.5453

JOB |

Energies

Energy Value Units
SCF Done: -1314.44873155 Eh
Zero-point correction 0.317687 Eh
Thermal correction to Energy 0.340845 Eh
Thermal correction to Enthalpy 0.341789 Eh
Thermal correction to Gibbs Free Energy 0.260949 Eh
Sum of electronic and zero-point Energies -1314.131045 Eh
Sum of electronic and thermal Energies -1314.107887 Eh
Sum of electronic and thermal Enthalpies -1314.106943 Eh
Sum of electronic and thermal Free Energies -1314.187783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9992 -2.4296 3.8843 8.3653

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0950 -122.5612 -133.4574 -13.5964 -6.9560 -1.6902

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