GENERAL INFO

Title: 000108158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 Cl 1 N 3 O 6 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: -1902.30851216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3288 -2.7701 -0.1061 4.3319

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6080 -152.6902 -142.9865 11.9185 -17.9282 7.4636

JOB |

Energies

Energy Value Units
SCF Done: -1902.30850368 Eh
Zero-point correction 0.301882 Eh
Thermal correction to Energy 0.327644 Eh
Thermal correction to Enthalpy 0.328588 Eh
Thermal correction to Gibbs Free Energy 0.238812 Eh
Sum of electronic and zero-point Energies -1902.006622 Eh
Sum of electronic and thermal Energies -1901.980860 Eh
Sum of electronic and thermal Enthalpies -1901.979915 Eh
Sum of electronic and thermal Free Energies -1902.069692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6025 -2.3284 0.6067 4.3322

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0248 -151.0106 -141.2109 -15.6466 -15.1461 -3.5702

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