GENERAL INFO

Title: 000290211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6ClNS
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: -1220.66374716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9652 1.6664 0.0001 1.9258

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6817 -84.2549 -80.7939 -2.4004 0.0000 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1220.66376149 Eh
Zero-point correction 0.118023 Eh
Thermal correction to Energy 0.127438 Eh
Thermal correction to Enthalpy 0.128383 Eh
Thermal correction to Gibbs Free Energy 0.082920 Eh
Sum of electronic and zero-point Energies -1220.545738 Eh
Sum of electronic and thermal Energies -1220.536323 Eh
Sum of electronic and thermal Enthalpies -1220.535379 Eh
Sum of electronic and thermal Free Energies -1220.580842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1461 -1.5481 0.0001 1.9262

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5765 -69.9203 -80.7935 9.0353 -0.0002 0.0000

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