GENERAL INFO

Title: 000198965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Cl 4 N 1 O 2 S 2
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: -3149.26214253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3874 -0.8651 -2.9947 3.4120

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7789 -150.7370 -128.3002 1.5469 -4.4555 -12.6865

JOB |

Energies

Energy Value Units
SCF Done: -3149.26213244 Eh
Zero-point correction 0.136402 Eh
Thermal correction to Energy 0.156706 Eh
Thermal correction to Enthalpy 0.157650 Eh
Thermal correction to Gibbs Free Energy 0.083068 Eh
Sum of electronic and zero-point Energies -3149.125730 Eh
Sum of electronic and thermal Energies -3149.105427 Eh
Sum of electronic and thermal Enthalpies -3149.104483 Eh
Sum of electronic and thermal Free Energies -3149.179065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6782 -0.9268 3.2132 3.4123

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6447 -147.1220 -131.5238 -3.2123 -1.8231 15.2604

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