GENERAL INFO

Title: 000291495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H17ClN2O4S2
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: -2512.95110165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6642 8.7799 2.5908 10.2739

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.6940 -192.4207 -205.3540 5.5996 -2.0018 -7.5053

JOB |

Energies

Energy Value Units
SCF Done: -2512.95108235 Eh
Zero-point correction 0.337549 Eh
Thermal correction to Energy 0.367029 Eh
Thermal correction to Enthalpy 0.367973 Eh
Thermal correction to Gibbs Free Energy 0.273619 Eh
Sum of electronic and zero-point Energies -2512.613533 Eh
Sum of electronic and thermal Energies -2512.584053 Eh
Sum of electronic and thermal Enthalpies -2512.583109 Eh
Sum of electronic and thermal Free Energies -2512.677463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9064 -7.4620 5.0791 10.2738

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.0045 -184.5990 -207.1191 2.4800 1.5616 0.8545

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