GENERAL INFO

Title: 000288023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8ClNO4S
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: -1636.37748875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4767 1.4357 -0.1654 11.5673

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7558 -112.5218 -126.3208 1.9620 0.0351 4.3893

JOB |

Energies

Energy Value Units
SCF Done: -1636.37748789 Eh
Zero-point correction 0.170891 Eh
Thermal correction to Energy 0.187641 Eh
Thermal correction to Enthalpy 0.188585 Eh
Thermal correction to Gibbs Free Energy 0.126118 Eh
Sum of electronic and zero-point Energies -1636.206597 Eh
Sum of electronic and thermal Energies -1636.189847 Eh
Sum of electronic and thermal Enthalpies -1636.188902 Eh
Sum of electronic and thermal Free Energies -1636.251369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2869 -2.3973 -0.8135 11.5673

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0483 -112.7034 -126.5917 -1.5398 -1.1967 3.7967

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