GENERAL INFO

Title: 000032457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 Cl 6 N 3 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: -3748.22143272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2436 -0.2272 0.0090 5.2485

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7830 -183.0842 -170.3779 1.4746 -0.0828 0.0425

JOB |

Energies

Energy Value Units
SCF Done: -3748.22145798 Eh
Zero-point correction 0.227080 Eh
Thermal correction to Energy 0.251250 Eh
Thermal correction to Enthalpy 0.252195 Eh
Thermal correction to Gibbs Free Energy 0.166466 Eh
Sum of electronic and zero-point Energies -3747.994378 Eh
Sum of electronic and thermal Energies -3747.970208 Eh
Sum of electronic and thermal Enthalpies -3747.969263 Eh
Sum of electronic and thermal Free Energies -3748.054992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2397 -0.3076 -0.0176 5.2487

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2133 -182.9526 -170.3778 -2.5434 -0.0706 0.0533

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