GENERAL INFO

Title: 000104253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 Cl 2 N 4 O 6 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: -2809.77684347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4517 -0.6602 -4.2053 9.4631

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.5150 -169.2023 -179.8435 -22.2366 -7.9499 5.1356

JOB |

Energies

Energy Value Units
SCF Done: -2809.77693685 Eh
Zero-point correction 0.215496 Eh
Thermal correction to Energy 0.240593 Eh
Thermal correction to Enthalpy 0.241538 Eh
Thermal correction to Gibbs Free Energy 0.156557 Eh
Sum of electronic and zero-point Energies -2809.561441 Eh
Sum of electronic and thermal Energies -2809.536343 Eh
Sum of electronic and thermal Enthalpies -2809.535399 Eh
Sum of electronic and thermal Free Energies -2809.620380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3421 -0.8546 4.3865 9.4637

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.6159 -172.5698 -175.5142 17.0632 15.4871 6.9937

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