GENERAL INFO

Title: 000105283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 19 Cl 1 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: -2491.08006460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8471 4.6370 2.3142 8.5872

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.3694 -227.8814 -236.6538 -42.1399 3.3715 0.2588

JOB |

Energies

Energy Value Units
SCF Done: -2491.08009291 Eh
Zero-point correction 0.403097 Eh
Thermal correction to Energy 0.436975 Eh
Thermal correction to Enthalpy 0.437919 Eh
Thermal correction to Gibbs Free Energy 0.332731 Eh
Sum of electronic and zero-point Energies -2490.676996 Eh
Sum of electronic and thermal Energies -2490.643118 Eh
Sum of electronic and thermal Enthalpies -2490.642174 Eh
Sum of electronic and thermal Free Energies -2490.747362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4169 3.3724 -2.7134 8.5875

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.4432 -222.1049 -233.9165 37.6121 -3.0479 -7.2719

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