GENERAL INFO

Title: 000207602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 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: -1923.67028755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4529 0.0408 3.6113 4.9966

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1661 -153.9013 -173.0556 0.1064 -21.9095 -1.9095

JOB |

Energies

Energy Value Units
SCF Done: -1923.67027133 Eh
Zero-point correction 0.287620 Eh
Thermal correction to Energy 0.311738 Eh
Thermal correction to Enthalpy 0.312682 Eh
Thermal correction to Gibbs Free Energy 0.230894 Eh
Sum of electronic and zero-point Energies -1923.382651 Eh
Sum of electronic and thermal Energies -1923.358533 Eh
Sum of electronic and thermal Enthalpies -1923.357589 Eh
Sum of electronic and thermal Free Energies -1923.439378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5504 0.5355 -3.4736 4.9958

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0086 -154.9229 -171.2765 3.6568 -21.3315 4.6406

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