GENERAL INFO

Title: 000113846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 Cl 1 N 1 O 1 S 1
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: -1337.43185176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1567 1.5672 0.4055 3.5476

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2652 -85.9348 -96.6378 -5.5385 -0.8847 -3.9861

JOB |

Energies

Energy Value Units
SCF Done: -1337.43184212 Eh
Zero-point correction 0.193677 Eh
Thermal correction to Energy 0.208113 Eh
Thermal correction to Enthalpy 0.209057 Eh
Thermal correction to Gibbs Free Energy 0.149019 Eh
Sum of electronic and zero-point Energies -1337.238165 Eh
Sum of electronic and thermal Energies -1337.223729 Eh
Sum of electronic and thermal Enthalpies -1337.222785 Eh
Sum of electronic and thermal Free Energies -1337.282824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0817 1.6524 -0.5985 3.5476

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9162 -85.3473 -96.7844 5.9141 -1.9313 3.2813

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