GENERAL INFO

Title: 000114296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 Cl 1 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1448.64590938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1966 1.5601 2.2396 5.0061

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8382 -71.4980 -99.9262 -0.3019 4.6784 -0.6889

JOB |

Energies

Energy Value Units
SCF Done: -1448.64592886 Eh
Zero-point correction 0.171919 Eh
Thermal correction to Energy 0.185979 Eh
Thermal correction to Enthalpy 0.186923 Eh
Thermal correction to Gibbs Free Energy 0.129385 Eh
Sum of electronic and zero-point Energies -1448.474009 Eh
Sum of electronic and thermal Energies -1448.459950 Eh
Sum of electronic and thermal Enthalpies -1448.459006 Eh
Sum of electronic and thermal Free Energies -1448.516544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4876 0.5582 -2.4279 6.0266

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4098 -71.6154 -99.8933 1.3925 4.8322 -0.4007

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