GENERAL INFO

Title: 000223179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11ClN2O2S
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: -1580.71798714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1385 -7.3959 4.8702 8.9283

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2417 -132.4762 -113.4640 9.8117 7.2514 5.3136

JOB |

Energies

Energy Value Units
SCF Done: -1580.71805378 Eh
Zero-point correction 0.208767 Eh
Thermal correction to Energy 0.226182 Eh
Thermal correction to Enthalpy 0.227127 Eh
Thermal correction to Gibbs Free Energy 0.162393 Eh
Sum of electronic and zero-point Energies -1580.509287 Eh
Sum of electronic and thermal Energies -1580.491871 Eh
Sum of electronic and thermal Enthalpies -1580.490927 Eh
Sum of electronic and thermal Free Energies -1580.555661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9261 -5.8960 6.6403 8.9283

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1393 -126.8900 -115.7246 16.5474 3.4145 9.9206

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