GENERAL INFO

Title: 000118979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 5 Cl 1 N 2 O 3 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: -1576.11714391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2918 -2.9635 0.5081 3.7806

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2343 -108.5964 -117.2923 -21.2477 -0.0635 0.4766

JOB |

Energies

Energy Value Units
SCF Done: -1576.11723241 Eh
Zero-point correction 0.132616 Eh
Thermal correction to Energy 0.147901 Eh
Thermal correction to Enthalpy 0.148845 Eh
Thermal correction to Gibbs Free Energy 0.088973 Eh
Sum of electronic and zero-point Energies -1575.984616 Eh
Sum of electronic and thermal Energies -1575.969331 Eh
Sum of electronic and thermal Enthalpies -1575.968387 Eh
Sum of electronic and thermal Free Energies -1576.028259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4059 1.6204 -0.2556 3.7804

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3004 -94.8423 -117.3484 4.5854 1.9598 -0.1976

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