GENERAL INFO

Title: 000042035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 4 Cl 4 N 2 O 2 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: -2880.23300703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1526 0.7458 0.8021 1.1058

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3756 -147.5795 -158.4779 1.0999 -1.5030 6.7371

JOB |

Energies

Energy Value Units
SCF Done: -2880.23298997 Eh
Zero-point correction 0.118794 Eh
Thermal correction to Energy 0.139057 Eh
Thermal correction to Enthalpy 0.140001 Eh
Thermal correction to Gibbs Free Energy 0.066449 Eh
Sum of electronic and zero-point Energies -2880.114196 Eh
Sum of electronic and thermal Energies -2880.093933 Eh
Sum of electronic and thermal Enthalpies -2880.092989 Eh
Sum of electronic and thermal Free Energies -2880.166541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0296 -0.4508 -1.0088 1.1053

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0370 -153.0680 -153.2688 1.7232 3.3585 8.2986

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