GENERAL INFO

Title: 000129763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 Cl 1 N 2 O 8 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: -2229.06005912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6911 -3.5413 -5.4481 7.4731

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7927 -202.3856 -182.2865 -4.6664 11.7354 6.6212

JOB |

Energies

Energy Value Units
SCF Done: -2229.06001660 Eh
Zero-point correction 0.393340 Eh
Thermal correction to Energy 0.425035 Eh
Thermal correction to Enthalpy 0.425979 Eh
Thermal correction to Gibbs Free Energy 0.321485 Eh
Sum of electronic and zero-point Energies -2228.666676 Eh
Sum of electronic and thermal Energies -2228.634982 Eh
Sum of electronic and thermal Enthalpies -2228.634038 Eh
Sum of electronic and thermal Free Energies -2228.738532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7343 -3.8490 -5.2047 7.4732

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6960 -201.3032 -182.2553 -6.7491 10.4981 7.8136

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