GENERAL INFO

Title: 000210265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 Cl 2 N 1 O 4 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2537.81221930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8281 0.7775 0.5079 1.2443

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.3982 -157.2575 -150.7801 17.1436 5.7682 2.9213

JOB |

Energies

Energy Value Units
SCF Done: -2537.81223253 Eh
Zero-point correction 0.277709 Eh
Thermal correction to Energy 0.303161 Eh
Thermal correction to Enthalpy 0.304105 Eh
Thermal correction to Gibbs Free Energy 0.215453 Eh
Sum of electronic and zero-point Energies -2537.534523 Eh
Sum of electronic and thermal Energies -2537.509071 Eh
Sum of electronic and thermal Enthalpies -2537.508127 Eh
Sum of electronic and thermal Free Energies -2537.596779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8075 -0.7628 0.5606 1.2443

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.7055 -156.9607 -150.2888 16.1603 -5.2901 -3.0328

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