GENERAL INFO

Title: 000019293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 Cl 4 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: -3209.86180810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2021 0.8446 -4.7346 5.2896

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.1684 -184.5475 -175.5299 13.9696 4.2776 -14.5019

JOB |

Energies

Energy Value Units
SCF Done: -3209.86176727 Eh
Zero-point correction 0.272638 Eh
Thermal correction to Energy 0.299793 Eh
Thermal correction to Enthalpy 0.300737 Eh
Thermal correction to Gibbs Free Energy 0.210487 Eh
Sum of electronic and zero-point Energies -3209.589129 Eh
Sum of electronic and thermal Energies -3209.561975 Eh
Sum of electronic and thermal Enthalpies -3209.561031 Eh
Sum of electronic and thermal Free Energies -3209.651281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9157 1.7010 -4.6268 5.2887

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.2542 -175.1875 -179.2690 9.3407 2.1140 -15.1133

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