GENERAL INFO

Title: 000118820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 Cl 2 N 2 O 5 S 2
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: -2896.42704771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5740 0.0555 3.3089 5.6456

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.4608 -221.6314 -181.9625 -15.3267 9.6804 -13.0000

JOB |

Energies

Energy Value Units
SCF Done: -2896.42708441 Eh
Zero-point correction 0.330706 Eh
Thermal correction to Energy 0.361342 Eh
Thermal correction to Enthalpy 0.362287 Eh
Thermal correction to Gibbs Free Energy 0.262991 Eh
Sum of electronic and zero-point Energies -2896.096378 Eh
Sum of electronic and thermal Energies -2896.065742 Eh
Sum of electronic and thermal Enthalpies -2896.064798 Eh
Sum of electronic and thermal Free Energies -2896.164093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7313 -2.1407 -2.2125 5.6447

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.1084 -189.9980 -214.4235 20.5050 -1.7952 19.3358

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