GENERAL INFO

Title: 000133614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Cl 1 N 2 O 2 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: -1466.50755834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6447 0.4253 -3.2547 6.5297

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7632 -97.9837 -107.0944 -4.8259 9.8456 -5.2514

JOB |

Energies

Energy Value Units
SCF Done: -1466.50755941 Eh
Zero-point correction 0.191330 Eh
Thermal correction to Energy 0.206386 Eh
Thermal correction to Enthalpy 0.207330 Eh
Thermal correction to Gibbs Free Energy 0.149339 Eh
Sum of electronic and zero-point Energies -1466.316230 Eh
Sum of electronic and thermal Energies -1466.301173 Eh
Sum of electronic and thermal Enthalpies -1466.300229 Eh
Sum of electronic and thermal Free Energies -1466.358221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5964 -0.7480 3.2805 6.5300

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2207 -96.9217 -109.0367 6.5160 -8.4220 -3.5362

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