GENERAL INFO

Title: 000140504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 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: -1220.67403907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9170 -1.4868 0.2167 2.4357

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3343 -70.4396 -80.2844 2.7079 0.1577 -0.7604

JOB |

Energies

Energy Value Units
SCF Done: -1220.67406719 Eh
Zero-point correction 0.116868 Eh
Thermal correction to Energy 0.126811 Eh
Thermal correction to Enthalpy 0.127755 Eh
Thermal correction to Gibbs Free Energy 0.079358 Eh
Sum of electronic and zero-point Energies -1220.557199 Eh
Sum of electronic and thermal Energies -1220.547256 Eh
Sum of electronic and thermal Enthalpies -1220.546312 Eh
Sum of electronic and thermal Free Energies -1220.594709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8709 1.5591 0.0415 2.4358

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0530 -69.4372 -80.3250 2.7102 0.0484 -0.0017

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