GENERAL INFO

Title: 000143559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 1 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: -1142.77281373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6986 5.3049 -1.3296 5.5134

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7915 -105.0650 -112.6350 10.4883 -11.1481 5.4556

JOB |

Energies

Energy Value Units
SCF Done: -1142.77280907 Eh
Zero-point correction 0.241007 Eh
Thermal correction to Energy 0.259576 Eh
Thermal correction to Enthalpy 0.260520 Eh
Thermal correction to Gibbs Free Energy 0.187757 Eh
Sum of electronic and zero-point Energies -1142.531802 Eh
Sum of electronic and thermal Energies -1142.513233 Eh
Sum of electronic and thermal Enthalpies -1142.512289 Eh
Sum of electronic and thermal Free Energies -1142.585052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7806 -5.4474 0.3453 5.5138

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2925 -104.7682 -110.2694 -12.4909 9.3242 5.8738

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