GENERAL INFO

Title: 000109661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 15 Cl 1 F 2 N 6 O 7 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: -3155.43647935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0593 8.0881 -2.4581 8.4536

Quadrupole moment

XX YY ZZ XY XZ YZ
-314.9208 -250.5832 -250.6673 -18.4044 -12.9784 6.5059

JOB |

Energies

Energy Value Units
SCF Done: -3155.43648367 Eh
Zero-point correction 0.352078 Eh
Thermal correction to Energy 0.390548 Eh
Thermal correction to Enthalpy 0.391492 Eh
Thermal correction to Gibbs Free Energy 0.276168 Eh
Sum of electronic and zero-point Energies -3155.084406 Eh
Sum of electronic and thermal Energies -3155.045936 Eh
Sum of electronic and thermal Enthalpies -3155.044992 Eh
Sum of electronic and thermal Free Energies -3155.160316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1060 -8.0749 2.4992 8.4535

Quadrupole moment

XX YY ZZ XY XZ YZ
-314.4202 -250.6530 -251.1206 20.8499 12.0760 7.3229

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