GENERAL INFO

Title: 000233992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7Cl2NS
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: -1871.53011083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3243 -0.5504 -0.0297 3.3697

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5156 -110.2294 -123.8860 5.7860 0.0877 0.1950

JOB |

Energies

Energy Value Units
SCF Done: -1871.53011117 Eh
Zero-point correction 0.160334 Eh
Thermal correction to Energy 0.174330 Eh
Thermal correction to Enthalpy 0.175274 Eh
Thermal correction to Gibbs Free Energy 0.117543 Eh
Sum of electronic and zero-point Energies -1871.369777 Eh
Sum of electronic and thermal Energies -1871.355781 Eh
Sum of electronic and thermal Enthalpies -1871.354837 Eh
Sum of electronic and thermal Free Energies -1871.412568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3277 -0.5307 -0.0007 3.3698

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4274 -109.9390 -123.8885 4.7524 0.0047 -0.0016

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