GENERAL INFO

Title: 000261089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169428
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: -2362.23057633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2208 -2.7849 -1.1355 3.0156

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2337 -151.3703 -133.3414 -9.1390 7.9561 -9.3923

JOB |

Energies

Energy Value Units
SCF Done: -2362.23051605 Eh
Zero-point correction 0.212825 Eh
Thermal correction to Energy 0.234279 Eh
Thermal correction to Enthalpy 0.235224 Eh
Thermal correction to Gibbs Free Energy 0.159545 Eh
Sum of electronic and zero-point Energies -2362.017691 Eh
Sum of electronic and thermal Energies -2361.996237 Eh
Sum of electronic and thermal Enthalpies -2361.995292 Eh
Sum of electronic and thermal Free Energies -2362.070972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 3.0146 -0.0688 3.0154

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3226 -155.4520 -131.8065 -0.3473 -3.2632 0.0283

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