GENERAL INFO

Title: 000247611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12Cl2N2O3S
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: -2154.45224000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9759 -2.1436 0.0358 2.3556

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0965 -161.0665 -147.9980 24.9682 3.3019 -1.4155

JOB |

Energies

Energy Value Units
SCF Done: -2154.45226632 Eh
Zero-point correction 0.227121 Eh
Thermal correction to Energy 0.248686 Eh
Thermal correction to Enthalpy 0.249630 Eh
Thermal correction to Gibbs Free Energy 0.173179 Eh
Sum of electronic and zero-point Energies -2154.225145 Eh
Sum of electronic and thermal Energies -2154.203580 Eh
Sum of electronic and thermal Enthalpies -2154.202636 Eh
Sum of electronic and thermal Free Energies -2154.279088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9922 2.1364 0.0276 2.3557

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3527 -117.6450 -149.2911 -13.6622 -5.7456 -1.3707

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