GENERAL INFO

Title: 000107368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 12 Cl 4 N 8 O 7 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: -4329.15794173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5804 5.0722 -0.0307 7.5412

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.0551 -299.7655 -290.2431 28.2422 3.4912 -12.8526

JOB |

Energies

Energy Value Units
SCF Done: -4329.15791076 Eh
Zero-point correction 0.306287 Eh
Thermal correction to Energy 0.346684 Eh
Thermal correction to Enthalpy 0.347629 Eh
Thermal correction to Gibbs Free Energy 0.225263 Eh
Sum of electronic and zero-point Energies -4328.851623 Eh
Sum of electronic and thermal Energies -4328.811226 Eh
Sum of electronic and thermal Enthalpies -4328.810282 Eh
Sum of electronic and thermal Free Energies -4328.932648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8337 -2.9328 -1.2503 7.5408

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.0324 -291.0852 -277.1381 30.4722 10.6682 12.3834

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