GENERAL INFO

Title: 000235033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8ClNOS
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: -1297.02287088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4265 1.1942 1.2304 4.7470

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5332 -88.9281 -79.0106 0.1233 -1.5270 2.5073

JOB |

Energies

Energy Value Units
SCF Done: -1297.02286018 Eh
Zero-point correction 0.143500 Eh
Thermal correction to Energy 0.156041 Eh
Thermal correction to Enthalpy 0.156985 Eh
Thermal correction to Gibbs Free Energy 0.102131 Eh
Sum of electronic and zero-point Energies -1296.879360 Eh
Sum of electronic and thermal Energies -1296.866819 Eh
Sum of electronic and thermal Enthalpies -1296.865875 Eh
Sum of electronic and thermal Free Energies -1296.920730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4526 1.5897 -0.4261 4.7470

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1879 -82.6117 -85.2341 0.3913 -2.4489 -5.3725

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