GENERAL INFO

Title: 000062855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 16 Cl 2 O 9 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: -2878.92933520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2824 -3.1014 2.9071 4.2602

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.9119 -236.8536 -209.8004 -4.6390 -9.1722 13.7635

JOB |

Energies

Energy Value Units
SCF Done: -2878.92930955 Eh
Zero-point correction 0.341013 Eh
Thermal correction to Energy 0.375708 Eh
Thermal correction to Enthalpy 0.376652 Eh
Thermal correction to Gibbs Free Energy 0.271177 Eh
Sum of electronic and zero-point Energies -2878.588297 Eh
Sum of electronic and thermal Energies -2878.553602 Eh
Sum of electronic and thermal Enthalpies -2878.552658 Eh
Sum of electronic and thermal Free Energies -2878.658133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7911 2.8369 2.6264 4.2608

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.5474 -233.9986 -213.9786 -6.2215 10.3686 -15.4581

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