GENERAL INFO

Title: 000157727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 Cl 4 N 2 O 4 S 2
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: -3509.62888897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0164 -0.0435 4.3601 4.3604

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7886 -175.9115 -178.3519 -11.8525 -0.1627 0.0172

JOB |

Energies

Energy Value Units
SCF Done: -3509.62893903 Eh
Zero-point correction 0.232324 Eh
Thermal correction to Energy 0.259853 Eh
Thermal correction to Enthalpy 0.260797 Eh
Thermal correction to Gibbs Free Energy 0.169167 Eh
Sum of electronic and zero-point Energies -3509.396615 Eh
Sum of electronic and thermal Energies -3509.369086 Eh
Sum of electronic and thermal Enthalpies -3509.368142 Eh
Sum of electronic and thermal Free Energies -3509.459772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 0.0068 4.3605 4.3605

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7389 -178.9593 -175.8606 -5.7724 -0.0680 0.0429

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