GENERAL INFO

Title: 000094656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 Cl 1 N 9 O 10 S 3
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: -3667.76505283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7688 -2.6274 -2.5896 9.5132

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.7997 -330.4805 -288.4676 -49.0060 -17.9155 9.6029

JOB |

Energies

Energy Value Units
SCF Done: -3667.76508589 Eh
Zero-point correction 0.374051 Eh
Thermal correction to Energy 0.416103 Eh
Thermal correction to Enthalpy 0.417047 Eh
Thermal correction to Gibbs Free Energy 0.294600 Eh
Sum of electronic and zero-point Energies -3667.391035 Eh
Sum of electronic and thermal Energies -3667.348983 Eh
Sum of electronic and thermal Enthalpies -3667.348038 Eh
Sum of electronic and thermal Free Energies -3667.470486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8790 -2.1309 2.6695 9.5133

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.0687 -324.7873 -288.4994 55.8917 -15.1709 -10.1125

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