GENERAL INFO

Title: 000127210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 23 Cl 1 N 2 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: -2421.23895465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2238 -4.8275 -0.1647 7.8783

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.1062 -217.7877 -223.1692 -37.3581 3.6850 4.9628

JOB |

Energies

Energy Value Units
SCF Done: -2421.23897419 Eh
Zero-point correction 0.436621 Eh
Thermal correction to Energy 0.471280 Eh
Thermal correction to Enthalpy 0.472224 Eh
Thermal correction to Gibbs Free Energy 0.365640 Eh
Sum of electronic and zero-point Energies -2420.802353 Eh
Sum of electronic and thermal Energies -2420.767694 Eh
Sum of electronic and thermal Enthalpies -2420.766750 Eh
Sum of electronic and thermal Free Energies -2420.873335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2680 3.0392 -0.1424 7.8792

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.2155 -200.2610 -223.5325 28.6151 -4.7920 4.9352

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