GENERAL INFO

Title: 000097197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 Cl 1 N 3 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: -1635.21801724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5834 -1.5152 2.4946 3.8978

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7010 -129.9429 -106.9303 -5.4926 5.9189 -0.4824

JOB |

Energies

Energy Value Units
SCF Done: -1635.21794771 Eh
Zero-point correction 0.232068 Eh
Thermal correction to Energy 0.249745 Eh
Thermal correction to Enthalpy 0.250690 Eh
Thermal correction to Gibbs Free Energy 0.184218 Eh
Sum of electronic and zero-point Energies -1634.985880 Eh
Sum of electronic and thermal Energies -1634.968202 Eh
Sum of electronic and thermal Enthalpies -1634.967258 Eh
Sum of electronic and thermal Free Energies -1635.033730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6046 -0.8271 2.7799 3.8982

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4782 -128.8152 -107.6224 -2.8431 7.4983 4.4550

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