GENERAL INFO

Title: 000176479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Cl 3 N 2 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: -2763.00676368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9855 -5.3360 -0.7846 5.7472

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2771 -173.0526 -167.4036 -3.9311 4.3331 -3.4591

JOB |

Energies

Energy Value Units
SCF Done: -2763.00681262 Eh
Zero-point correction 0.201503 Eh
Thermal correction to Energy 0.226164 Eh
Thermal correction to Enthalpy 0.227108 Eh
Thermal correction to Gibbs Free Energy 0.142014 Eh
Sum of electronic and zero-point Energies -2762.805309 Eh
Sum of electronic and thermal Energies -2762.780649 Eh
Sum of electronic and thermal Enthalpies -2762.779704 Eh
Sum of electronic and thermal Free Energies -2762.864799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3228 -4.6456 0.6370 5.7471

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5636 -172.8292 -166.8877 3.6835 4.9153 2.1687

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