GENERAL INFO

Title: 000002814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 Cl 1 N 3 O 5 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: -2131.52885158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4908 -1.0153 -3.2339 6.4527

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5301 -172.3461 -186.2481 4.8805 2.8774 -0.4268

JOB |

Energies

Energy Value Units
SCF Done: -2131.52883997 Eh
Zero-point correction 0.342771 Eh
Thermal correction to Energy 0.370965 Eh
Thermal correction to Enthalpy 0.371909 Eh
Thermal correction to Gibbs Free Energy 0.280247 Eh
Sum of electronic and zero-point Energies -2131.186069 Eh
Sum of electronic and thermal Energies -2131.157875 Eh
Sum of electronic and thermal Enthalpies -2131.156931 Eh
Sum of electronic and thermal Free Energies -2131.248593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5237 1.4535 -3.0020 6.4526

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5835 -171.2374 -186.0445 5.2033 -2.2894 -0.1280

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