GENERAL INFO

Title: 000034978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Cl 6 N 5 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: -4043.37735438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5765 -3.0091 2.0452 4.4582

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.4877 -202.9407 -196.1723 22.2221 -9.7335 -4.1058

JOB |

Energies

Energy Value Units
SCF Done: -4043.37741048 Eh
Zero-point correction 0.204634 Eh
Thermal correction to Energy 0.231758 Eh
Thermal correction to Enthalpy 0.232702 Eh
Thermal correction to Gibbs Free Energy 0.142104 Eh
Sum of electronic and zero-point Energies -4043.172777 Eh
Sum of electronic and thermal Energies -4043.145653 Eh
Sum of electronic and thermal Enthalpies -4043.144708 Eh
Sum of electronic and thermal Free Energies -4043.235307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3546 1.0395 2.7463 4.4583

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.0602 -204.2478 -186.5804 12.0160 11.5135 0.3007

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