GENERAL INFO

Title: 000218755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21ClN2O4S2
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: -2172.97054128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5766 0.1594 -2.4832 3.5820

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.2974 -152.0846 -160.8851 -21.5462 -32.4124 2.0130

JOB |

Energies

Energy Value Units
SCF Done: -2172.97044777 Eh
Zero-point correction 0.331019 Eh
Thermal correction to Energy 0.357131 Eh
Thermal correction to Enthalpy 0.358075 Eh
Thermal correction to Gibbs Free Energy 0.267278 Eh
Sum of electronic and zero-point Energies -2172.639428 Eh
Sum of electronic and thermal Energies -2172.613317 Eh
Sum of electronic and thermal Enthalpies -2172.612372 Eh
Sum of electronic and thermal Free Energies -2172.703170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6342 0.5374 2.3671 3.5820

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.8192 -149.0584 -160.4158 27.4236 21.6575 0.5385

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