GENERAL INFO

Title: 000117527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89476
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: -4329.16064738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5181 12.0208 -2.4845 13.0800

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.2142 -268.5691 -281.3760 -0.5984 18.8356 1.1881

JOB |

Energies

Energy Value Units
SCF Done: -4329.16060809 Eh
Zero-point correction 0.307076 Eh
Thermal correction to Energy 0.346414 Eh
Thermal correction to Enthalpy 0.347358 Eh
Thermal correction to Gibbs Free Energy 0.227373 Eh
Sum of electronic and zero-point Energies -4328.853532 Eh
Sum of electronic and thermal Energies -4328.814194 Eh
Sum of electronic and thermal Enthalpies -4328.813250 Eh
Sum of electronic and thermal Free Energies -4328.933235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2763 12.3011 -1.2226 13.0805

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.8759 -263.9528 -279.8860 -3.9705 18.8140 1.5145

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