GENERAL INFO

Title: 000056071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 11 Cl 2 N 3 O 2 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: -1790.87699898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4195 -2.3599 -5.4815 7.4261

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0610 -100.2497 -97.6517 7.1891 -2.2106 6.8013

JOB |

Energies

Energy Value Units
SCF Done: -1790.87704632 Eh
Zero-point correction 0.167337 Eh
Thermal correction to Energy 0.183712 Eh
Thermal correction to Enthalpy 0.184656 Eh
Thermal correction to Gibbs Free Energy 0.119268 Eh
Sum of electronic and zero-point Energies -1790.709709 Eh
Sum of electronic and thermal Energies -1790.693335 Eh
Sum of electronic and thermal Enthalpies -1790.692390 Eh
Sum of electronic and thermal Free Energies -1790.757779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1714 1.2442 5.1828 7.4264

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3401 -101.4911 -95.6484 -6.3605 1.0076 7.6208

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