GENERAL INFO

Title: 000184700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -1235.93017549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9599 -1.7984 2.3871 6.6673

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3307 -121.1934 -118.6789 4.2770 13.0030 -0.7165

JOB |

Energies

Energy Value Units
SCF Done: -1235.93013434 Eh
Zero-point correction 0.262249 Eh
Thermal correction to Energy 0.282849 Eh
Thermal correction to Enthalpy 0.283793 Eh
Thermal correction to Gibbs Free Energy 0.207281 Eh
Sum of electronic and zero-point Energies -1235.667885 Eh
Sum of electronic and thermal Energies -1235.647286 Eh
Sum of electronic and thermal Enthalpies -1235.646342 Eh
Sum of electronic and thermal Free Energies -1235.722853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8357 -2.7729 1.6462 6.6674

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8915 -118.3829 -118.9528 4.2985 12.6809 -1.2836

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