GENERAL INFO

Title: 000159526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 Cl 1 N 4 O 12 S 3
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: -3507.03483275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4592 3.9457 9.9519 12.5032

Quadrupole moment

XX YY ZZ XY XZ YZ
-341.0114 -242.9380 -279.1823 -56.8449 -2.8378 -9.8252

JOB |

Energies

Energy Value Units
SCF Done: -3507.03477608 Eh
Zero-point correction 0.355800 Eh
Thermal correction to Energy 0.396797 Eh
Thermal correction to Enthalpy 0.397741 Eh
Thermal correction to Gibbs Free Energy 0.273437 Eh
Sum of electronic and zero-point Energies -3506.678976 Eh
Sum of electronic and thermal Energies -3506.637980 Eh
Sum of electronic and thermal Enthalpies -3506.637035 Eh
Sum of electronic and thermal Free Energies -3506.761339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6799 5.5748 9.6432 12.5033

Quadrupole moment

XX YY ZZ XY XZ YZ
-344.8211 -237.5845 -276.0397 -53.1840 4.8607 -10.1917

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