GENERAL INFO

Title: 000135672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 6 Cl 1 N 3 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: -1519.25442512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7203 2.1013 -0.0010 5.1669

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0108 -128.8313 -103.3460 -3.9828 -0.0005 -0.0079

JOB |

Energies

Energy Value Units
SCF Done: -1519.25441074 Eh
Zero-point correction 0.147749 Eh
Thermal correction to Energy 0.160865 Eh
Thermal correction to Enthalpy 0.161809 Eh
Thermal correction to Gibbs Free Energy 0.106736 Eh
Sum of electronic and zero-point Energies -1519.106662 Eh
Sum of electronic and thermal Energies -1519.093546 Eh
Sum of electronic and thermal Enthalpies -1519.092602 Eh
Sum of electronic and thermal Free Energies -1519.147675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7893 -1.9388 0.0025 5.1669

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4520 -129.4851 -103.3458 -2.5672 0.0052 0.0514

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