GENERAL INFO

Title: 000153213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 Cl 2 N 2 O 1 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: -1848.53513681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3984 -1.6624 0.4450 2.9519

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6348 -116.6392 -109.3113 16.7897 -0.6558 2.9405

JOB |

Energies

Energy Value Units
SCF Done: -1848.53514018 Eh
Zero-point correction 0.134551 Eh
Thermal correction to Energy 0.148409 Eh
Thermal correction to Enthalpy 0.149353 Eh
Thermal correction to Gibbs Free Energy 0.090710 Eh
Sum of electronic and zero-point Energies -1848.400589 Eh
Sum of electronic and thermal Energies -1848.386731 Eh
Sum of electronic and thermal Enthalpies -1848.385787 Eh
Sum of electronic and thermal Free Energies -1848.444430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2933 -1.8587 -0.0026 2.9520

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6071 -120.5243 -108.9012 -16.3278 0.0007 -0.0342

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