GENERAL INFO

Title: 000150400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99975
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: -1519.25594191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5006 2.3194 -2.3411 3.6210

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5947 -126.0173 -111.0895 2.8006 1.3274 3.0370

JOB |

Energies

Energy Value Units
SCF Done: -1519.25593239 Eh
Zero-point correction 0.148084 Eh
Thermal correction to Energy 0.161940 Eh
Thermal correction to Enthalpy 0.162884 Eh
Thermal correction to Gibbs Free Energy 0.106133 Eh
Sum of electronic and zero-point Energies -1519.107848 Eh
Sum of electronic and thermal Energies -1519.093993 Eh
Sum of electronic and thermal Enthalpies -1519.093049 Eh
Sum of electronic and thermal Free Energies -1519.149800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9316 -3.0593 0.1495 3.6211

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7377 -119.6982 -116.0992 -5.3911 -2.3449 8.3005

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