GENERAL INFO

Title: 000264033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167241
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: -1296.99230086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5672 2.1277 -0.0041 2.2020

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2596 -80.3145 -85.5170 -18.9600 0.0134 -0.0036

JOB |

Energies

Energy Value Units
SCF Done: -1296.99233800 Eh
Zero-point correction 0.141074 Eh
Thermal correction to Energy 0.152907 Eh
Thermal correction to Enthalpy 0.153851 Eh
Thermal correction to Gibbs Free Energy 0.100651 Eh
Sum of electronic and zero-point Energies -1296.851264 Eh
Sum of electronic and thermal Energies -1296.839431 Eh
Sum of electronic and thermal Enthalpies -1296.838487 Eh
Sum of electronic and thermal Free Energies -1296.891687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6728 -2.0966 0.0044 2.2020

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4266 -78.4734 -85.5174 18.8345 -0.0175 0.0057

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