GENERAL INFO

Title: 000153234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 6 Cl 1 N 3 O 2 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: -1594.38459966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1994 2.2028 0.0057 5.6468

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5214 -135.2400 -108.6360 -3.2583 -0.0084 0.0041

JOB |

Energies

Energy Value Units
SCF Done: -1594.38459109 Eh
Zero-point correction 0.152685 Eh
Thermal correction to Energy 0.166636 Eh
Thermal correction to Enthalpy 0.167580 Eh
Thermal correction to Gibbs Free Energy 0.110290 Eh
Sum of electronic and zero-point Energies -1594.231906 Eh
Sum of electronic and thermal Energies -1594.217955 Eh
Sum of electronic and thermal Enthalpies -1594.217011 Eh
Sum of electronic and thermal Free Energies -1594.274301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2548 -2.0673 -0.0020 5.6468

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9953 -135.7919 -108.6359 2.1362 0.0051 0.0502

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