GENERAL INFO

Title: 000175066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 15 Cl 3 N 4 O 5 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: -3218.29290071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1908 3.3702 -3.7118 5.9428

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.1659 -222.3984 -233.5430 -18.9389 -4.7856 -3.2876

JOB |

Energies

Energy Value Units
SCF Done: -3218.29293004 Eh
Zero-point correction 0.328823 Eh
Thermal correction to Energy 0.362538 Eh
Thermal correction to Enthalpy 0.363482 Eh
Thermal correction to Gibbs Free Energy 0.259404 Eh
Sum of electronic and zero-point Energies -3217.964107 Eh
Sum of electronic and thermal Energies -3217.930392 Eh
Sum of electronic and thermal Enthalpies -3217.929448 Eh
Sum of electronic and thermal Free Energies -3218.033526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5428 3.0073 3.7038 5.9425

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.6617 -218.9155 -232.4234 17.8423 -5.9907 3.5248

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