GENERAL INFO

Title: 000293777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18Cl2N2O6S
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: -2573.96112409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7911 -5.7472 2.6742 7.9458

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.9441 -170.5174 -191.2263 -3.1055 -9.3199 10.3087

JOB |

Energies

Energy Value Units
SCF Done: -2573.96101351 Eh
Zero-point correction 0.340198 Eh
Thermal correction to Energy 0.368946 Eh
Thermal correction to Enthalpy 0.369891 Eh
Thermal correction to Gibbs Free Energy 0.275721 Eh
Sum of electronic and zero-point Energies -2573.620815 Eh
Sum of electronic and thermal Energies -2573.592067 Eh
Sum of electronic and thermal Enthalpies -2573.591123 Eh
Sum of electronic and thermal Free Energies -2573.685292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3089 5.6470 -3.5609 7.9457

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.9210 -167.0883 -194.2935 8.1978 9.1564 4.8618

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