GENERAL INFO

Title: 000090021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62792
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: -1220.67506044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2666 -0.6194 -0.0501 1.4108

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5585 -68.6322 -80.2741 1.8467 0.2126 0.7317

JOB |

Energies

Energy Value Units
SCF Done: -1220.67505743 Eh
Zero-point correction 0.116860 Eh
Thermal correction to Energy 0.127613 Eh
Thermal correction to Enthalpy 0.128557 Eh
Thermal correction to Gibbs Free Energy 0.078215 Eh
Sum of electronic and zero-point Energies -1220.558197 Eh
Sum of electronic and thermal Energies -1220.547445 Eh
Sum of electronic and thermal Enthalpies -1220.546500 Eh
Sum of electronic and thermal Free Energies -1220.596842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2767 0.6004 0.0103 1.4109

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5067 -68.5396 -80.3185 -1.3795 -0.0209 -0.0191

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