GENERAL INFO

Title: 000113157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 15 Cl 1 O 8 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: -3100.79764550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5422 -1.3250 0.3560 12.6170

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.2231 -178.2577 -249.6859 -13.4295 4.6304 27.2960

JOB |

Energies

Energy Value Units
SCF Done: -3100.79758044 Eh
Zero-point correction 0.319596 Eh
Thermal correction to Energy 0.353338 Eh
Thermal correction to Enthalpy 0.354282 Eh
Thermal correction to Gibbs Free Energy 0.244812 Eh
Sum of electronic and zero-point Energies -3100.477984 Eh
Sum of electronic and thermal Energies -3100.444243 Eh
Sum of electronic and thermal Enthalpies -3100.443298 Eh
Sum of electronic and thermal Free Energies -3100.552769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.6165 -0.1268 0.0635 12.6173

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.6809 -179.3906 -246.1074 8.3262 6.2250 -30.2943

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