GENERAL INFO

Title: 000149199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 7 Cl 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: -3346.87585759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5481 -0.3135 2.3246 2.4089

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2624 -168.9468 -163.8359 0.7046 23.1251 7.2580

JOB |

Energies

Energy Value Units
SCF Done: -3346.87583194 Eh
Zero-point correction 0.163733 Eh
Thermal correction to Energy 0.185232 Eh
Thermal correction to Enthalpy 0.186176 Eh
Thermal correction to Gibbs Free Energy 0.110830 Eh
Sum of electronic and zero-point Energies -3346.712099 Eh
Sum of electronic and thermal Energies -3346.690600 Eh
Sum of electronic and thermal Enthalpies -3346.689656 Eh
Sum of electronic and thermal Free Energies -3346.765002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5632 1.3196 1.9347 2.4087

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6841 -174.5255 -158.9786 -10.1125 -21.2064 -2.8185

Report data Creative Commons License
This HTML file Creative Commons License