GENERAL INFO

Title: 000108210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86138
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: -3346.87594211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8494 -3.1608 0.7628 3.7407

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.4710 -167.7246 -159.1685 -13.1174 25.3452 -3.1511

JOB |

Energies

Energy Value Units
SCF Done: -3346.87600250 Eh
Zero-point correction 0.163507 Eh
Thermal correction to Energy 0.185106 Eh
Thermal correction to Enthalpy 0.186050 Eh
Thermal correction to Gibbs Free Energy 0.110113 Eh
Sum of electronic and zero-point Energies -3346.712495 Eh
Sum of electronic and thermal Energies -3346.690897 Eh
Sum of electronic and thermal Enthalpies -3346.689953 Eh
Sum of electronic and thermal Free Energies -3346.765889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7879 2.0736 2.5484 3.7404

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.9268 -166.5264 -159.6471 4.5512 -28.4268 -4.4087

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