GENERAL INFO

Title: 000132848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 24 Cl 1 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: -2253.08445256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8251 4.9016 -4.7898 7.8484

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.1441 -199.2967 -195.1163 -2.0909 -8.8436 16.4140

JOB |

Energies

Energy Value Units
SCF Done: -2253.08446065 Eh
Zero-point correction 0.425579 Eh
Thermal correction to Energy 0.459030 Eh
Thermal correction to Enthalpy 0.459974 Eh
Thermal correction to Gibbs Free Energy 0.355790 Eh
Sum of electronic and zero-point Energies -2252.658881 Eh
Sum of electronic and thermal Energies -2252.625431 Eh
Sum of electronic and thermal Enthalpies -2252.624487 Eh
Sum of electronic and thermal Free Energies -2252.728671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4468 -5.0021 4.9702 7.8489

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.3433 -198.9919 -196.2928 1.5637 9.7922 16.8169

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