GENERAL INFO

Title: 000248682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11ClN2S
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: -1430.52492737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5375 -2.0526 -0.0038 4.0898

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3385 -111.7448 -101.4187 12.1255 0.0311 -0.0208

JOB |

Energies

Energy Value Units
SCF Done: -1430.52493524 Eh
Zero-point correction 0.199030 Eh
Thermal correction to Energy 0.213543 Eh
Thermal correction to Enthalpy 0.214487 Eh
Thermal correction to Gibbs Free Energy 0.155110 Eh
Sum of electronic and zero-point Energies -1430.325905 Eh
Sum of electronic and thermal Energies -1430.311392 Eh
Sum of electronic and thermal Enthalpies -1430.310448 Eh
Sum of electronic and thermal Free Energies -1430.369825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5108 2.0980 -0.0019 4.0899

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0037 -111.7850 -101.4188 12.7633 -0.0195 0.0101

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