GENERAL INFO

Title: 000210831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10Cl2N2O2S
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: -2002.14462432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6200 2.2285 1.6799 3.2269

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7926 -127.7504 -136.5388 -9.3206 -5.1782 -3.3715

JOB |

Energies

Energy Value Units
SCF Done: -2002.14463259 Eh
Zero-point correction 0.193164 Eh
Thermal correction to Energy 0.211916 Eh
Thermal correction to Enthalpy 0.212861 Eh
Thermal correction to Gibbs Free Energy 0.140964 Eh
Sum of electronic and zero-point Energies -2001.951469 Eh
Sum of electronic and thermal Energies -2001.932716 Eh
Sum of electronic and thermal Enthalpies -2001.931772 Eh
Sum of electronic and thermal Free Energies -2002.003669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1574 -2.5982 -1.5245 3.2271

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7164 -131.4670 -136.3249 10.7526 4.8520 -6.7027

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