GENERAL INFO

Title: 000172290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 Cl 1 N 1 O 4 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: -1792.43349158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1776 0.1692 -0.7866 3.2779

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4570 -127.5775 -146.9763 5.2070 -7.1302 8.0879

JOB |

Energies

Energy Value Units
SCF Done: -1792.43348015 Eh
Zero-point correction 0.261511 Eh
Thermal correction to Energy 0.283498 Eh
Thermal correction to Enthalpy 0.284442 Eh
Thermal correction to Gibbs Free Energy 0.207234 Eh
Sum of electronic and zero-point Energies -1792.171970 Eh
Sum of electronic and thermal Energies -1792.149983 Eh
Sum of electronic and thermal Enthalpies -1792.149038 Eh
Sum of electronic and thermal Free Energies -1792.226246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2039 -0.4615 -0.5218 3.2787

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2629 -127.2896 -147.1608 5.9562 8.0369 -6.3083

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