GENERAL INFO

Title: 000090701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 Cl 1 N 1 O 3 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: -1523.42759279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1829 -3.6428 -2.3024 4.4688

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3199 -111.5315 -113.3907 4.5435 2.9408 -0.2013

JOB |

Energies

Energy Value Units
SCF Done: -1523.42763472 Eh
Zero-point correction 0.162979 Eh
Thermal correction to Energy 0.177306 Eh
Thermal correction to Enthalpy 0.178251 Eh
Thermal correction to Gibbs Free Energy 0.120703 Eh
Sum of electronic and zero-point Energies -1523.264656 Eh
Sum of electronic and thermal Energies -1523.250328 Eh
Sum of electronic and thermal Enthalpies -1523.249384 Eh
Sum of electronic and thermal Free Energies -1523.306931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6476 -3.6390 2.5125 4.4693

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6098 -112.4906 -113.4311 0.4043 2.8993 0.6882

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