GENERAL INFO

Title: 000295461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16Cl2N2O6S
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: -2572.67244996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9103 -1.5080 -3.3482 5.3642

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9769 -237.6046 -174.3889 -13.2162 -16.7396 -11.2282

JOB |

Energies

Energy Value Units
SCF Done: -2572.67253833 Eh
Zero-point correction 0.316003 Eh
Thermal correction to Energy 0.344738 Eh
Thermal correction to Enthalpy 0.345682 Eh
Thermal correction to Gibbs Free Energy 0.250753 Eh
Sum of electronic and zero-point Energies -2572.356535 Eh
Sum of electronic and thermal Energies -2572.327801 Eh
Sum of electronic and thermal Enthalpies -2572.326857 Eh
Sum of electronic and thermal Free Energies -2572.421786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7938 2.3747 4.4621 5.3635

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.5620 -172.3406 -192.1239 21.6115 -30.8866 -2.6310

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