GENERAL INFO

Title: 000019121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 Cl 3 N 1 O 1 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: -2612.53618267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8663 -3.1840 -0.2433 4.2910

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6080 -125.3838 -121.8451 1.9672 2.7447 3.6579

JOB |

Energies

Energy Value Units
SCF Done: -2612.53619662 Eh
Zero-point correction 0.103367 Eh
Thermal correction to Energy 0.117997 Eh
Thermal correction to Enthalpy 0.118941 Eh
Thermal correction to Gibbs Free Energy 0.059195 Eh
Sum of electronic and zero-point Energies -2612.432830 Eh
Sum of electronic and thermal Energies -2612.418200 Eh
Sum of electronic and thermal Enthalpies -2612.417255 Eh
Sum of electronic and thermal Free Energies -2612.477002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1292 -3.7239 -0.1178 4.2912

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6304 -124.9833 -121.9745 -3.0819 3.2714 3.4144

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