GENERAL INFO

Title: 000153212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 Cl 1 N 2 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: -1389.15396201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1161 -3.5030 -0.0139 4.6884

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1853 -90.9994 -97.5078 22.9188 0.0430 0.0123

JOB |

Energies

Energy Value Units
SCF Done: -1389.15402874 Eh
Zero-point correction 0.142667 Eh
Thermal correction to Energy 0.154086 Eh
Thermal correction to Enthalpy 0.155030 Eh
Thermal correction to Gibbs Free Energy 0.104258 Eh
Sum of electronic and zero-point Energies -1389.011362 Eh
Sum of electronic and thermal Energies -1388.999943 Eh
Sum of electronic and thermal Enthalpies -1388.998999 Eh
Sum of electronic and thermal Free Energies -1389.049771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5850 -3.0216 0.0159 4.6885

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8854 -84.8341 -97.5078 -21.2090 0.0555 -0.0191

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