GENERAL INFO

Title: 000260222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14Cl2N2O4S2
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: -2362.23708304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4889 -0.3921 -1.2465 3.7256

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6781 -130.2788 -137.2027 7.0252 5.0786 8.0086

JOB |

Energies

Energy Value Units
SCF Done: -2362.23716423 Eh
Zero-point correction 0.213862 Eh
Thermal correction to Energy 0.234960 Eh
Thermal correction to Enthalpy 0.235904 Eh
Thermal correction to Gibbs Free Energy 0.162239 Eh
Sum of electronic and zero-point Energies -2362.023303 Eh
Sum of electronic and thermal Energies -2362.002205 Eh
Sum of electronic and thermal Enthalpies -2362.001261 Eh
Sum of electronic and thermal Free Energies -2362.074925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4185 1.1137 -0.9773 3.7258

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6684 -127.6119 -134.9620 3.2439 2.0845 10.4041

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