GENERAL INFO

Title: 000198970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 Cl 2 N 1 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: -2291.12814395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7996 -1.2150 -2.7900 3.5354

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4145 -161.9427 -168.2673 36.4351 0.8892 7.7451

JOB |

Energies

Energy Value Units
SCF Done: -2291.12809881 Eh
Zero-point correction 0.292789 Eh
Thermal correction to Energy 0.317487 Eh
Thermal correction to Enthalpy 0.318431 Eh
Thermal correction to Gibbs Free Energy 0.234559 Eh
Sum of electronic and zero-point Energies -2290.835310 Eh
Sum of electronic and thermal Energies -2290.810612 Eh
Sum of electronic and thermal Enthalpies -2290.809668 Eh
Sum of electronic and thermal Free Energies -2290.893540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8372 -0.0898 -3.0192 3.5353

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.4348 -160.3590 -161.9414 31.9920 -12.8741 -8.8332

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