GENERAL INFO

Title: 000210046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 Cl 2 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: -2215.77680827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6643 3.6619 -4.0380 5.4915

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.7923 -156.5817 -160.8404 18.6296 -27.0513 -0.3684

JOB |

Energies

Energy Value Units
SCF Done: -2215.77677114 Eh
Zero-point correction 0.274538 Eh
Thermal correction to Energy 0.298146 Eh
Thermal correction to Enthalpy 0.299090 Eh
Thermal correction to Gibbs Free Energy 0.217442 Eh
Sum of electronic and zero-point Energies -2215.502233 Eh
Sum of electronic and thermal Energies -2215.478626 Eh
Sum of electronic and thermal Enthalpies -2215.477681 Eh
Sum of electronic and thermal Free Energies -2215.559330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6790 3.3220 4.3198 5.4916

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.1239 -157.7746 -160.9488 -17.2251 -30.0623 -0.0322

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