GENERAL INFO

Title: 000105917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 16 Cl 1 N 3 O 9 S 2
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: -2942.85271554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7904 6.5054 1.8600 7.7555

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.2653 -252.7308 -250.1250 -3.4462 8.5872 -5.9275

JOB |

Energies

Energy Value Units
SCF Done: -2942.85268100 Eh
Zero-point correction 0.354493 Eh
Thermal correction to Energy 0.387828 Eh
Thermal correction to Enthalpy 0.388772 Eh
Thermal correction to Gibbs Free Energy 0.288986 Eh
Sum of electronic and zero-point Energies -2942.498188 Eh
Sum of electronic and thermal Energies -2942.464853 Eh
Sum of electronic and thermal Enthalpies -2942.463909 Eh
Sum of electronic and thermal Free Energies -2942.563695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5892 -6.2092 -0.7354 7.7560

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.2355 -251.0151 -248.3283 1.9803 -8.6156 -3.4681

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