GENERAL INFO

Title: 000260836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15Cl2NO3S
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: -2063.50103220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3185 3.5564 1.2282 5.0168

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3250 -144.6083 -133.0017 -1.2327 6.5616 1.3280

JOB |

Energies

Energy Value Units
SCF Done: -2063.50106406 Eh
Zero-point correction 0.249177 Eh
Thermal correction to Energy 0.271013 Eh
Thermal correction to Enthalpy 0.271957 Eh
Thermal correction to Gibbs Free Energy 0.194825 Eh
Sum of electronic and zero-point Energies -2063.251887 Eh
Sum of electronic and thermal Energies -2063.230051 Eh
Sum of electronic and thermal Enthalpies -2063.229107 Eh
Sum of electronic and thermal Free Energies -2063.306239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0471 3.7955 -1.2165 5.0170

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7591 -144.8135 -132.4112 4.0299 6.0746 -0.6386

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