GENERAL INFO

Title: 000231321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14ClNO2S4
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: -2721.86527971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8652 -4.0206 0.0284 4.4322

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6609 -158.7756 -150.4984 -2.7100 24.1066 -3.8074

JOB |

Energies

Energy Value Units
SCF Done: -2721.86524156 Eh
Zero-point correction 0.239726 Eh
Thermal correction to Energy 0.261983 Eh
Thermal correction to Enthalpy 0.262927 Eh
Thermal correction to Gibbs Free Energy 0.184150 Eh
Sum of electronic and zero-point Energies -2721.625516 Eh
Sum of electronic and thermal Energies -2721.603258 Eh
Sum of electronic and thermal Enthalpies -2721.602314 Eh
Sum of electronic and thermal Free Energies -2721.681092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6320 4.3481 0.5755 4.4313

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8927 -149.5658 -152.1380 11.0053 -20.8326 -10.8947

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