GENERAL INFO

Title: 000173661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 Cl 2 N 2 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: -2535.47398676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6888 4.4850 2.8957 7.8015

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.5765 -200.2740 -194.0396 -10.9937 -8.5691 -12.1673

JOB |

Energies

Energy Value Units
SCF Done: -2535.47403332 Eh
Zero-point correction 0.316504 Eh
Thermal correction to Energy 0.344292 Eh
Thermal correction to Enthalpy 0.345236 Eh
Thermal correction to Gibbs Free Energy 0.255356 Eh
Sum of electronic and zero-point Energies -2535.157529 Eh
Sum of electronic and thermal Energies -2535.129742 Eh
Sum of electronic and thermal Enthalpies -2535.128798 Eh
Sum of electronic and thermal Free Energies -2535.218677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2692 5.6651 -0.9981 7.8009

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.8469 -208.3259 -186.8117 18.7664 -1.1699 6.7406

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