GENERAL INFO

Title: 000186359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 Cl 2 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: -2231.02024605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8000 0.1510 1.5291 4.0989

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8497 -154.7371 -156.5226 -2.0125 -20.5432 11.2621

JOB |

Energies

Energy Value Units
SCF Done: -2231.02021967 Eh
Zero-point correction 0.257022 Eh
Thermal correction to Energy 0.279740 Eh
Thermal correction to Enthalpy 0.280684 Eh
Thermal correction to Gibbs Free Energy 0.200986 Eh
Sum of electronic and zero-point Energies -2230.763198 Eh
Sum of electronic and thermal Energies -2230.740479 Eh
Sum of electronic and thermal Enthalpies -2230.739535 Eh
Sum of electronic and thermal Free Energies -2230.819233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8650 -0.5594 -1.2485 4.1000

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4116 -164.8511 -148.1878 -8.8574 -18.8153 -6.9614

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