GENERAL INFO

Title: 000104398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 Cl 1 N 1 O 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2001.29855987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2140 6.1559 1.6682 11.2061

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8514 -108.8582 -132.6228 5.7406 -8.2156 -3.8039

JOB |

Energies

Energy Value Units
SCF Done: -2001.29851897 Eh
Zero-point correction 0.252979 Eh
Thermal correction to Energy 0.273778 Eh
Thermal correction to Enthalpy 0.274722 Eh
Thermal correction to Gibbs Free Energy 0.198808 Eh
Sum of electronic and zero-point Energies -2001.045540 Eh
Sum of electronic and thermal Energies -2001.024741 Eh
Sum of electronic and thermal Enthalpies -2001.023797 Eh
Sum of electronic and thermal Free Energies -2001.099711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1035 -6.4033 1.5258 12.0586

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6770 -108.0012 -132.5251 6.8855 8.1308 3.9357

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