GENERAL INFO

Title: 000032428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 3 Cl 8 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: -4662.18098920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6927 -1.5162 -1.4611 2.7017

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.2932 -200.2669 -184.8750 -2.3148 -5.7395 0.0421

JOB |

Energies

Energy Value Units
SCF Done: -4662.18097403 Eh
Zero-point correction 0.119737 Eh
Thermal correction to Energy 0.141664 Eh
Thermal correction to Enthalpy 0.142609 Eh
Thermal correction to Gibbs Free Energy 0.064238 Eh
Sum of electronic and zero-point Energies -4662.061237 Eh
Sum of electronic and thermal Energies -4662.039310 Eh
Sum of electronic and thermal Enthalpies -4662.038366 Eh
Sum of electronic and thermal Free Energies -4662.116736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6302 -1.3818 -1.6527 2.7016

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.8872 -199.5532 -184.3607 -2.3161 -5.7919 -0.9127

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