GENERAL INFO

Title: 000150401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99974
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: -1594.38632770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9669 2.6632 -2.0865 3.9134

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7121 -133.4614 -115.5713 1.0672 1.6166 2.2374

JOB |

Energies

Energy Value Units
SCF Done: -1594.38630404 Eh
Zero-point correction 0.153057 Eh
Thermal correction to Energy 0.167686 Eh
Thermal correction to Enthalpy 0.168630 Eh
Thermal correction to Gibbs Free Energy 0.110112 Eh
Sum of electronic and zero-point Energies -1594.233247 Eh
Sum of electronic and thermal Energies -1594.218618 Eh
Sum of electronic and thermal Enthalpies -1594.217674 Eh
Sum of electronic and thermal Free Energies -1594.276192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3724 -3.1129 0.0249 3.9139

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1437 -127.6147 -119.9444 -5.9957 -1.7397 8.6664

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