GENERAL INFO

Title: 000207600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 Cl 1 N 2 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: -1884.41744768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2430 -0.8419 -2.7121 6.8585

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4708 -151.6117 -159.2331 1.4387 -19.4539 4.6616

JOB |

Energies

Energy Value Units
SCF Done: -1884.41747886 Eh
Zero-point correction 0.260700 Eh
Thermal correction to Energy 0.283162 Eh
Thermal correction to Enthalpy 0.284106 Eh
Thermal correction to Gibbs Free Energy 0.205796 Eh
Sum of electronic and zero-point Energies -1884.156779 Eh
Sum of electronic and thermal Energies -1884.134317 Eh
Sum of electronic and thermal Enthalpies -1884.133373 Eh
Sum of electronic and thermal Free Energies -1884.211683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1931 -0.0095 -2.9464 6.8582

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7693 -154.4651 -157.5832 6.1470 16.8398 -6.8769

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