GENERAL INFO

Title: 000040711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 Cl 1 N 3 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: -1826.47255214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8284 -0.7408 -2.0606 2.8527

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6287 -158.7625 -153.1822 11.8417 -14.6825 4.7717

JOB |

Energies

Energy Value Units
SCF Done: -1826.47251346 Eh
Zero-point correction 0.267052 Eh
Thermal correction to Energy 0.289238 Eh
Thermal correction to Enthalpy 0.290182 Eh
Thermal correction to Gibbs Free Energy 0.211941 Eh
Sum of electronic and zero-point Energies -1826.205462 Eh
Sum of electronic and thermal Energies -1826.183276 Eh
Sum of electronic and thermal Enthalpies -1826.182332 Eh
Sum of electronic and thermal Free Energies -1826.260572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8137 -1.0824 -1.9176 2.8527

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3903 -156.6824 -154.4836 10.1959 -15.4880 5.3760

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