GENERAL INFO

Title: 000154620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 Cl 1 N 2 O 3 S 1
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: -1615.47697293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2825 1.6336 0.0420 4.5837

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2985 -122.0464 -119.9199 15.5747 -0.1420 -0.1826

JOB |

Energies

Energy Value Units
SCF Done: -1615.47699063 Eh
Zero-point correction 0.163148 Eh
Thermal correction to Energy 0.178938 Eh
Thermal correction to Enthalpy 0.179882 Eh
Thermal correction to Gibbs Free Energy 0.117105 Eh
Sum of electronic and zero-point Energies -1615.313842 Eh
Sum of electronic and thermal Energies -1615.298053 Eh
Sum of electronic and thermal Enthalpies -1615.297109 Eh
Sum of electronic and thermal Free Energies -1615.359886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1764 -1.8899 -0.0072 4.5841

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0646 -123.5219 -119.9239 -14.7250 -0.0619 -0.0142

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