GENERAL INFO

Title: 000196930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 Cl 2 N 1 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: -2253.43741901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0050 1.4885 1.6020 5.4618

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3565 -158.5477 -156.3500 -11.6741 12.2847 5.2140

JOB |

Energies

Energy Value Units
SCF Done: -2253.43737587 Eh
Zero-point correction 0.305046 Eh
Thermal correction to Energy 0.329620 Eh
Thermal correction to Enthalpy 0.330565 Eh
Thermal correction to Gibbs Free Energy 0.248396 Eh
Sum of electronic and zero-point Energies -2253.132330 Eh
Sum of electronic and thermal Energies -2253.107756 Eh
Sum of electronic and thermal Enthalpies -2253.106811 Eh
Sum of electronic and thermal Free Energies -2253.188980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8231 0.9104 -2.3968 5.4622

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3073 -161.6561 -157.8559 12.0535 8.2143 -5.9299

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