GENERAL INFO

Title: 000192887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1276.36756909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9610 2.2632 1.7796 6.6199

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5211 -129.5515 -123.1245 12.7589 -3.5686 -7.9982

JOB |

Energies

Energy Value Units
SCF Done: -1276.36758661 Eh
Zero-point correction 0.309890 Eh
Thermal correction to Energy 0.331788 Eh
Thermal correction to Enthalpy 0.332732 Eh
Thermal correction to Gibbs Free Energy 0.256558 Eh
Sum of electronic and zero-point Energies -1276.057697 Eh
Sum of electronic and thermal Energies -1276.035799 Eh
Sum of electronic and thermal Enthalpies -1276.034854 Eh
Sum of electronic and thermal Free Energies -1276.111028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1226 1.9348 1.6106 6.6199

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6164 -128.1899 -122.7926 14.6921 -2.5876 -7.9483

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