GENERAL INFO

Title: 000207330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12ClNS
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: -1262.30094168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5989 -0.8987 0.4032 3.7313

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6633 -85.3745 -87.6909 7.0729 3.2743 2.4061

JOB |

Energies

Energy Value Units
SCF Done: -1262.30092044 Eh
Zero-point correction 0.189717 Eh
Thermal correction to Energy 0.202867 Eh
Thermal correction to Enthalpy 0.203812 Eh
Thermal correction to Gibbs Free Energy 0.148191 Eh
Sum of electronic and zero-point Energies -1262.111203 Eh
Sum of electronic and thermal Energies -1262.098053 Eh
Sum of electronic and thermal Enthalpies -1262.097109 Eh
Sum of electronic and thermal Free Energies -1262.152730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5676 -0.8198 0.7222 3.7312

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1063 -82.9196 -89.2593 8.1551 -0.2054 0.5522

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