GENERAL INFO

Title: 000236969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8ClNS
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: -1297.97154796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3580 0.2288 0.0363 2.3694

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5992 -82.7101 -93.4858 0.6640 0.4838 2.5699

JOB |

Energies

Energy Value Units
SCF Done: -1297.97153574 Eh
Zero-point correction 0.151963 Eh
Thermal correction to Energy 0.163434 Eh
Thermal correction to Enthalpy 0.164378 Eh
Thermal correction to Gibbs Free Energy 0.112055 Eh
Sum of electronic and zero-point Energies -1297.819573 Eh
Sum of electronic and thermal Energies -1297.808102 Eh
Sum of electronic and thermal Enthalpies -1297.807158 Eh
Sum of electronic and thermal Free Energies -1297.859480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3630 -0.1564 0.0599 2.3689

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5847 -82.0219 -94.0918 -0.0613 -0.3386 -0.1492

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