GENERAL INFO

Title: 000187783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 Cl 3 O 3 S 1
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: -2621.03507304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4532 0.6365 2.4779 3.5445

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5317 -161.8171 -171.7810 -7.3002 -1.5658 -10.5566

JOB |

Energies

Energy Value Units
SCF Done: -2621.03500113 Eh
Zero-point correction 0.269719 Eh
Thermal correction to Energy 0.294005 Eh
Thermal correction to Enthalpy 0.294949 Eh
Thermal correction to Gibbs Free Energy 0.211569 Eh
Sum of electronic and zero-point Energies -2620.765282 Eh
Sum of electronic and thermal Energies -2620.740997 Eh
Sum of electronic and thermal Enthalpies -2620.740052 Eh
Sum of electronic and thermal Free Energies -2620.823432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5750 1.0435 2.2008 3.5444

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0662 -168.7954 -165.5340 -2.6719 1.5036 -11.6930

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