GENERAL INFO

Title: 000154438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 Cl 3 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: -2687.57618728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6395 -3.3949 1.9198 4.7094

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0026 -134.2145 -128.8297 8.6061 -6.5775 2.8264

JOB |

Energies

Energy Value Units
SCF Done: -2687.57622314 Eh
Zero-point correction 0.105995 Eh
Thermal correction to Energy 0.122436 Eh
Thermal correction to Enthalpy 0.123381 Eh
Thermal correction to Gibbs Free Energy 0.057788 Eh
Sum of electronic and zero-point Energies -2687.470228 Eh
Sum of electronic and thermal Energies -2687.453787 Eh
Sum of electronic and thermal Enthalpies -2687.452843 Eh
Sum of electronic and thermal Free Energies -2687.518436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4538 4.2755 1.3362 4.7094

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7882 -127.2313 -128.4268 -17.4848 -4.0772 -0.9645

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