GENERAL INFO

Title: 000003224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 Cl 6 O 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: -3729.19514011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7407 -0.0008 -6.2858 6.3293

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6871 -159.1248 -149.6068 0.0028 13.2810 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -3729.19507644 Eh
Zero-point correction 0.137937 Eh
Thermal correction to Energy 0.157462 Eh
Thermal correction to Enthalpy 0.158406 Eh
Thermal correction to Gibbs Free Energy 0.089767 Eh
Sum of electronic and zero-point Energies -3729.057140 Eh
Sum of electronic and thermal Energies -3729.037614 Eh
Sum of electronic and thermal Enthalpies -3729.036670 Eh
Sum of electronic and thermal Free Energies -3729.105310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2098 0.0000 -6.3263 6.3298

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6820 -159.1248 -145.5321 0.0000 12.5793 0.0002

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