GENERAL INFO

Title: 000005605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 23 Cl 2 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: -2671.58098457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1499 3.2719 -5.6653 6.6425

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5861 -220.3538 -222.8868 -8.7772 -4.0359 0.1417

JOB |

Energies

Energy Value Units
SCF Done: -2671.58094639 Eh
Zero-point correction 0.421681 Eh
Thermal correction to Energy 0.452877 Eh
Thermal correction to Enthalpy 0.453821 Eh
Thermal correction to Gibbs Free Energy 0.354106 Eh
Sum of electronic and zero-point Energies -2671.159266 Eh
Sum of electronic and thermal Energies -2671.128069 Eh
Sum of electronic and thermal Enthalpies -2671.127125 Eh
Sum of electronic and thermal Free Energies -2671.226840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0239 3.6533 -5.1652 6.6424

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8481 -217.0016 -224.3330 -12.5870 -1.7681 -0.3947

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