GENERAL INFO

Title: 000259533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H15ClN2O2S2
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: -2247.50064856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8695 -0.7157 4.1691 4.3185

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5829 -173.4256 -170.0214 -4.3223 5.4778 -0.0050

JOB |

Energies

Energy Value Units
SCF Done: -2247.50055156 Eh
Zero-point correction 0.294003 Eh
Thermal correction to Energy 0.317177 Eh
Thermal correction to Enthalpy 0.318121 Eh
Thermal correction to Gibbs Free Energy 0.236602 Eh
Sum of electronic and zero-point Energies -2247.206548 Eh
Sum of electronic and thermal Energies -2247.183374 Eh
Sum of electronic and thermal Enthalpies -2247.182430 Eh
Sum of electronic and thermal Free Energies -2247.263950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0779 -0.9462 -4.0731 4.3182

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2908 -175.0602 -169.3306 4.4709 6.4400 -0.7921

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