GENERAL INFO

Title: 000250814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22Cl2N2O3S
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: -2122.58696501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2880 -4.4588 -1.0851 5.1277

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9705 -149.3049 -151.4616 6.5072 -1.4014 -2.1253

JOB |

Energies

Energy Value Units
SCF Done: -2122.58694713 Eh
Zero-point correction 0.337203 Eh
Thermal correction to Energy 0.362717 Eh
Thermal correction to Enthalpy 0.363662 Eh
Thermal correction to Gibbs Free Energy 0.274733 Eh
Sum of electronic and zero-point Energies -2122.249744 Eh
Sum of electronic and thermal Energies -2122.224230 Eh
Sum of electronic and thermal Enthalpies -2122.223286 Eh
Sum of electronic and thermal Free Energies -2122.312214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2594 4.4305 -1.2483 5.1276

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9103 -148.8760 -152.1153 5.4904 0.9966 2.9102

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