GENERAL INFO

Title: 000088013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 Cl 1 N 1 O 1 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: -1333.82811986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6646 0.8203 0.0007 4.7361

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5996 -91.5050 -90.4674 3.2016 -0.0310 0.0071

JOB |

Energies

Energy Value Units
SCF Done: -1333.82808674 Eh
Zero-point correction 0.124937 Eh
Thermal correction to Energy 0.137552 Eh
Thermal correction to Enthalpy 0.138497 Eh
Thermal correction to Gibbs Free Energy 0.083447 Eh
Sum of electronic and zero-point Energies -1333.703150 Eh
Sum of electronic and thermal Energies -1333.690534 Eh
Sum of electronic and thermal Enthalpies -1333.689590 Eh
Sum of electronic and thermal Free Energies -1333.744639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7156 -0.4351 0.0016 4.7356

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3902 -92.2002 -90.4673 5.2408 0.0062 -0.0037

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