GENERAL INFO

Title: 000184555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 Cl 1 N 3 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: -1558.77910350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0658 4.7188 1.1776 4.8640

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9197 -122.7525 -113.6244 -21.2296 -1.8114 4.7521

JOB |

Energies

Energy Value Units
SCF Done: -1558.77914855 Eh
Zero-point correction 0.190253 Eh
Thermal correction to Energy 0.207219 Eh
Thermal correction to Enthalpy 0.208163 Eh
Thermal correction to Gibbs Free Energy 0.142874 Eh
Sum of electronic and zero-point Energies -1558.588896 Eh
Sum of electronic and thermal Energies -1558.571929 Eh
Sum of electronic and thermal Enthalpies -1558.570985 Eh
Sum of electronic and thermal Free Energies -1558.636275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0611 4.5979 1.5856 4.8640

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5290 -122.1888 -113.2662 -23.3187 -2.8121 2.7793

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