GENERAL INFO

Title: 000288089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13Cl2NO4S
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: -2061.33455068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3491 -3.0803 -1.1035 4.6822

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0616 -124.8617 -133.2894 -5.0711 -4.0729 -0.5169

JOB |

Energies

Energy Value Units
SCF Done: -2061.33456379 Eh
Zero-point correction 0.219108 Eh
Thermal correction to Energy 0.239087 Eh
Thermal correction to Enthalpy 0.240031 Eh
Thermal correction to Gibbs Free Energy 0.166479 Eh
Sum of electronic and zero-point Energies -2061.115456 Eh
Sum of electronic and thermal Energies -2061.095477 Eh
Sum of electronic and thermal Enthalpies -2061.094532 Eh
Sum of electronic and thermal Free Energies -2061.168084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3060 2.9682 -1.4761 4.6817

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7995 -125.2126 -132.9840 -5.1663 5.7863 -0.2686

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