GENERAL INFO

Title: 000107442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 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: -2228.54263233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6060 2.8552 5.0671 8.8015

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.7647 -193.4339 -196.8555 33.2007 -3.9980 6.1167

JOB |

Energies

Energy Value Units
SCF Done: -2228.54260600 Eh
Zero-point correction 0.362654 Eh
Thermal correction to Energy 0.392964 Eh
Thermal correction to Enthalpy 0.393908 Eh
Thermal correction to Gibbs Free Energy 0.293845 Eh
Sum of electronic and zero-point Energies -2228.179952 Eh
Sum of electronic and thermal Energies -2228.149642 Eh
Sum of electronic and thermal Enthalpies -2228.148698 Eh
Sum of electronic and thermal Free Energies -2228.248761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5524 3.4229 4.7764 8.8014

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.7809 -190.4689 -197.7437 33.1317 -7.3525 6.1688

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