GENERAL INFO

Title: 000095752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 Cl 1 N 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: -1412.15581962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1920 0.6458 -0.0185 2.2852

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1319 -95.9274 -112.3796 -0.6448 0.0415 -0.7037

JOB |

Energies

Energy Value Units
SCF Done: -1412.15582873 Eh
Zero-point correction 0.169963 Eh
Thermal correction to Energy 0.182676 Eh
Thermal correction to Enthalpy 0.183620 Eh
Thermal correction to Gibbs Free Energy 0.129244 Eh
Sum of electronic and zero-point Energies -1411.985866 Eh
Sum of electronic and thermal Energies -1411.973153 Eh
Sum of electronic and thermal Enthalpies -1411.972208 Eh
Sum of electronic and thermal Free Energies -1412.026585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2100 -0.5804 -0.0015 2.2849

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4483 -96.0111 -112.4096 0.5757 -0.0055 -0.0623

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