GENERAL INFO

Title: 000150395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 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: -1595.59408086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4340 0.7601 -0.7502 4.5608

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9748 -122.0070 -122.2231 19.9155 11.5578 0.8034

JOB |

Energies

Energy Value Units
SCF Done: -1595.59398482 Eh
Zero-point correction 0.176395 Eh
Thermal correction to Energy 0.191900 Eh
Thermal correction to Enthalpy 0.192845 Eh
Thermal correction to Gibbs Free Energy 0.131209 Eh
Sum of electronic and zero-point Energies -1595.417590 Eh
Sum of electronic and thermal Energies -1595.402084 Eh
Sum of electronic and thermal Enthalpies -1595.401140 Eh
Sum of electronic and thermal Free Energies -1595.462775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4659 -0.2428 -0.8920 4.5606

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0164 -114.4602 -123.3570 26.5818 0.3186 0.0704

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