GENERAL INFO

Title: 000289862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11Cl2N3O2S
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: -2095.35086317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2374 -3.4448 -0.6534 5.4999

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0377 -118.7824 -138.7840 -14.8051 -10.8636 -9.7881

JOB |

Energies

Energy Value Units
SCF Done: -2095.35078838 Eh
Zero-point correction 0.213799 Eh
Thermal correction to Energy 0.233955 Eh
Thermal correction to Enthalpy 0.234899 Eh
Thermal correction to Gibbs Free Energy 0.162815 Eh
Sum of electronic and zero-point Energies -2095.136989 Eh
Sum of electronic and thermal Energies -2095.116833 Eh
Sum of electronic and thermal Enthalpies -2095.115889 Eh
Sum of electronic and thermal Free Energies -2095.187973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0332 5.1800 1.5338 5.5002

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9523 -136.9873 -143.3786 13.1844 2.1853 -14.9684

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