GENERAL INFO

Title: 000035279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 6 Cl 6 N 4 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: -3798.74864487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1779 -2.7822 0.4690 5.0414

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4476 -181.9906 -172.2579 -10.0702 6.0115 -1.9980

JOB |

Energies

Energy Value Units
SCF Done: -3798.74864799 Eh
Zero-point correction 0.156368 Eh
Thermal correction to Energy 0.178461 Eh
Thermal correction to Enthalpy 0.179405 Eh
Thermal correction to Gibbs Free Energy 0.099214 Eh
Sum of electronic and zero-point Energies -3798.592280 Eh
Sum of electronic and thermal Energies -3798.570187 Eh
Sum of electronic and thermal Enthalpies -3798.569243 Eh
Sum of electronic and thermal Free Energies -3798.649434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9254 -3.1348 -0.4217 5.0412

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4640 -177.5448 -172.0872 14.5914 6.1311 4.4547

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